NP-MRD: Showing NP-Card for methyl[13-(pyridin-3-yl)tridecyl]amine (NP0214395)

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Record Information

Version

2.0

Created at

2022-09-05 13:41:09 UTC

Updated at

2022-09-05 13:41:10 UTC

NP-MRD ID

NP0214395

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl[13-(pyridin-3-yl)tridecyl]amine

Description

Methyl[13-(pyridin-3-yl)tridecyl]amine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. methyl[13-(pyridin-3-yl)tridecyl]amine is found in Theonella swinhoei. Methyl[13-(pyridin-3-yl)tridecyl]amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    5.5837   -0.2412   -2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.6680   -1.4683 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580   -1.5183   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -1.9173    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.7871    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    0.2678    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    1.2731    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    2.3952    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    1.9507    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    1.2290    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.7666    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746   -0.1832   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.6497   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.3691    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -1.8018   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -0.6815   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589   -0.0393   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781    0.9979   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8403    1.3921   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9110    0.7480   -2.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -0.2763   -2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -0.7744   -3.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -0.2903   -2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    0.8346   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -0.9216   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.4583   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -1.0370   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -2.5753    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -2.6014    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -1.1094    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -0.2341    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.1758    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    0.8418   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    1.6913    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    0.7468    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    3.1111    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    2.9306    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    2.8316    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.2898   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    0.3226    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    1.9031    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    1.6614    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    0.3260    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -1.0339    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    0.3810   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.3846   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.2143   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -2.2881    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.7595    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -2.3756    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -2.5191   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5516   -0.3540    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227    1.4831   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3936    2.2044   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -0.7690   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
M  END


  Mrv1533004161504572D          

 21 21  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214395

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCCCCCCCCCCCCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H34N2/c1-20-16-12-10-8-6-4-2-3-5-7-9-11-14-19-15-13-17-21-18-19/h13,15,17-18,20H,2-12,14,16H2,1H3

> <INCHI_KEY>
QMXGDLZSXORIJO-UHFFFAOYSA-N

> <FORMULA>
C19H34N2

> <MOLECULAR_WEIGHT>
290.495

> <EXACT_MASS>
290.272199103

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0581812072652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[13-(pyridin-3-yl)tridecyl]amine

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.492838738666666

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.544594657013599

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
92.51509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[13-(pyridin-3-yl)tridecyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.002 -16.940   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      28.007 -19.250   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄N₂

Average Mass

290.4950 Da

Monoisotopic Mass

290.27220 Da

IUPAC Name

methyl[13-(pyridin-3-yl)tridecyl]amine

Traditional Name

methyl[13-(pyridin-3-yl)tridecyl]amine

CAS Registry Number

Not Available

SMILES

CNCCCCCCCCCCCCCC1=CC=CN=C1

InChI Identifier

InChI=1S/C19H34N2/c1-20-16-12-10-8-6-4-2-3-5-7-9-11-14-19-15-13-17-21-18-19/h13,15,17-18,20H,2-12,14,16H2,1H3

InChI Key

QMXGDLZSXORIJO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theonella swinhoei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.57	ALOGPS
logP	5.49	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	24.92 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	92.52 m³·mol⁻¹	ChemAxon
Polarizability	39.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10108304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl[13-(pyridin-3-yl)tridecyl]amine (NP0214395)

MOL for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

3D MOL for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

3D SDF for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

3D-SDF for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

PDB for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

3D PDB for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

SMILES for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

INCHI for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

Structure for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)

3D Structure for NP0214395 (methyl[13-(pyridin-3-yl)tridecyl]amine)