3-(3-amino-2-phenylpropyl)benzonitrile

C16H16N2 — CID 82140960

IUPAC3-(3-amino-2-phenylpropyl)benzonitrile
SMILESN#Cc1cccc(CC(CN)c2ccccc2)c1
InChIInChI=1S/C16H16N2/c17-11-14-6-4-5-13(9-14)10-16(12-18)15-7-2-1-3-8-15/h1-9,16H,10,12,18H2
InChIKeyQXRLJMAQMVKPEX-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.84
Rot. Bonds4

About 3-(3-amino-2-phenylpropyl)benzonitrile

3-(3-amino-2-phenylpropyl)benzonitrile (PubChem CID 82140960) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 3-(3-amino-2-phenylpropyl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-2-phenylpropyl)benzonitrile
PubChem CID82140960
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name3-(3-amino-2-phenylpropyl)benzonitrile
SMILESN#Cc1cccc(CC(CN)c2ccccc2)c1
InChIInChI=1S/C16H16N2/c17-11-14-6-4-5-13(9-14)10-16(12-18)15-7-2-1-3-8-15/h1-9,16H,10,12,18H2
InChIKeyQXRLJMAQMVKPEX-UHFFFAOYSA-N
XLogP2.84
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
3-(3-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide;hydrochloride
CID 90028612
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylbutyl)benzonitrile
CID 56618618
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-phenylpropyl)benzonitrile?
The IUPAC name of 3-(3-amino-2-phenylpropyl)benzonitrile (CID 82140960) is 3-(3-amino-2-phenylpropyl)benzonitrile.
What is the SMILES notation for 3-(3-amino-2-phenylpropyl)benzonitrile?
The canonical SMILES for 3-(3-amino-2-phenylpropyl)benzonitrile is N#Cc1cccc(CC(CN)c2ccccc2)c1.
What is the InChIKey of 3-(3-amino-2-phenylpropyl)benzonitrile?
The InChIKey is QXRLJMAQMVKPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c17-11-14-6-4-5-13(9-14)10-16(12-18)15-7-2-1-3-8-15/h1-9,16H,10,12,18H2.
What are the key properties of 3-(3-amino-2-phenylpropyl)benzonitrile?
3-(3-amino-2-phenylpropyl)benzonitrile has a molecular weight of 236.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-phenylpropyl)benzonitrile is sourced from PubChem (CID 82140960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).