NP-MRD: Showing NP-Card for pentadecylamine (NP0213835)

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Record Information

Version

2.0

Created at

2022-09-05 12:56:27 UTC

Updated at

2022-09-05 12:56:27 UTC

NP-MRD ID

NP0213835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentadecylamine

Description

1-Aminopentadecane, also known as pentadecylamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1-Aminopentadecane is a very strong basic compound (based on its pKa). pentadecylamine is found in Plectranthus glabratus. An alkylamine that is pentadecane substituted by an amino group at position 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 48  0  0  0  0  0  0  0  0999 V2000
    5.4890   -0.9789   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.0092   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    0.9290   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    1.9555    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3357    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    0.4955    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.1252    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -1.0283    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.6427    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.6519    1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2107    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -0.5527   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    0.3925   -1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.4123   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.8982   -1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    0.0726   -0.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -1.4879   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.3847   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -1.7136   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -0.5592   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    0.5517   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    1.4684   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.3607    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    2.5732    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.5468   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.8232   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    2.1905    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    1.1331    2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -0.3427    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.7139    3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    0.6906    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.4397    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -1.8838    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -2.3304    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -2.3338    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.0433    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -1.1766    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.7807    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.9961    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.2493   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.2318   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.9567   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -0.2457   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    2.0934   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    2.0738   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    1.7956   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8620    0.3900   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -0.7523   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880    0.6371    0.6929 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
M  END


  Mrv1572004191601192D          

 16 15  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3

> <INCHI_KEY>
JPZYXGPCHFZBHO-UHFFFAOYSA-N

> <FORMULA>
C15H33N

> <MOLECULAR_WEIGHT>
227.436

> <EXACT_MASS>
227.261300067

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.710426445860506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadecan-1-amine

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
5.588695464333332

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205497374561691

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
74.40339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      31.198   8.772   0.000  0.00  0.00           N+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                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Pentadecylamine	ChEBI

Chemical Formula

C₁₅H₃₃N

Average Mass

227.4360 Da

Monoisotopic Mass

227.26130 Da

IUPAC Name

pentadecan-1-amine

Traditional Name

pentadecylamine

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCN

InChI Identifier

InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3

InChI Key

JPZYXGPCHFZBHO-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
Plectranthus glabratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylamine (CHEBI:87551 )

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	6.94	ALOGPS
logP	5.59	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	74.4 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	0	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

Fatty amine

METLIN ID

Not Available

PubChem Compound

17386

PDB ID

Not Available

ChEBI ID

87551

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentadecylamine (NP0213835)

MOL for NP0213835 (pentadecylamine)

3D MOL for NP0213835 (pentadecylamine)

3D SDF for NP0213835 (pentadecylamine)

3D-SDF for NP0213835 (pentadecylamine)

PDB for NP0213835 (pentadecylamine)

3D PDB for NP0213835 (pentadecylamine)

SMILES for NP0213835 (pentadecylamine)

INCHI for NP0213835 (pentadecylamine)

Structure for NP0213835 (pentadecylamine)

3D Structure for NP0213835 (pentadecylamine)