NP-MRD: Showing NP-Card for Amphetaminil (NP0062187)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:44 UTC

Updated at

2022-04-28 06:50:44 UTC

NP-MRD ID

NP0062187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amphetaminil

Description

ZINC26029207 belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Amphetaminil is found in Streptomyces albus AJ9003. Based on a literature review very few articles have been published on ZINC26029207.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.3593   -2.2365    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -0.8018    0.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5862   -0.9118    0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -0.2103    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2080   -0.3602    1.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.8422   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.1451   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.5658    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    0.0869    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2718    1.1610   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127    1.6092   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.9163   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.0668    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.3465    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    0.4694   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    1.7193   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    2.1209   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2921   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.3689   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -2.4099    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.9648    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -0.5535    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -1.6436   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.8431    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.3236    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.1137    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -1.3740    2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -0.7786   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.9368   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684   -1.4236    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -0.2246    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    1.6768   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    2.4510   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    1.2967   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -1.3148    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    0.1473   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    2.3302   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    3.0829   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    1.7057   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  7  1  0
 18 13  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  4 24  1  6
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
  3 23  1  0
  2 22  1  1
  1 19  1  0
  1 20  1  0
  1 21  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END


  Mrv1652304282208502D          

 18 19  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC1=CC=CC=C1)N[C@@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N/c1-14(13-16-9-5-3-6-10-16)18-15(2)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3/t14-,15+/m1/s1

> <INCHI_KEY>
DVWYTXULDUSWQH-CABCVRRESA-N

> <FORMULA>
C17H21N

> <MOLECULAR_WEIGHT>
239.362

> <EXACT_MASS>
239.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.571127264679365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-1-phenylethyl][(2R)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.377879017333333

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.761085139010918

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
77.5112

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S)-1-phenylethyl][(2R)-1-phenylpropan-2-yl]amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₁N

Average Mass

239.3620 Da

Monoisotopic Mass

239.16740 Da

IUPAC Name

[(1S)-1-phenylethyl][(2R)-1-phenylpropan-2-yl]amine

Traditional Name

[(1S)-1-phenylethyl][(2R)-1-phenylpropan-2-yl]amine

CAS Registry Number

Not Available

SMILES

C[C@H](CC1=CC=CC=C1)N[C@@H](C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H21N/c1-14(13-16-9-5-3-6-10-16)18-15(2)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3/t14-,15+/m1/s1

InChI Key

DVWYTXULDUSWQH-CABCVRRESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces albus AJ9003	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.18	ALOGPS
logP	4.38	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.51 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

124384344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Amphetaminil (NP0062187)

MOL for NP0062187 (Amphetaminil)

3D MOL for NP0062187 (Amphetaminil)

3D SDF for NP0062187 (Amphetaminil)

3D-SDF for NP0062187 (Amphetaminil)

PDB for NP0062187 (Amphetaminil)

3D PDB for NP0062187 (Amphetaminil)

SMILES for NP0062187 (Amphetaminil)

INCHI for NP0062187 (Amphetaminil)

Structure for NP0062187 (Amphetaminil)

3D Structure for NP0062187 (Amphetaminil)