3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile

C11H11N3 — CID 55272972

IUPAC3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
SMILESN#CCc1cccc(C(N)CC#N)c1
InChIInChI=1S/C11H11N3/c12-6-4-9-2-1-3-10(8-9)11(14)5-7-13/h1-3,8,11H,4-5,14H2
InChIKeyPVEQFQIOXCGVKI-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.67
Rot. Bonds3

About 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile

3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile (PubChem CID 55272972) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
PubChem CID55272972
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile
SMILESN#CCc1cccc(C(N)CC#N)c1
InChIInChI=1S/C11H11N3/c12-6-4-9-2-1-3-10(8-9)11(14)5-7-13/h1-3,8,11H,4-5,14H2
InChIKeyPVEQFQIOXCGVKI-UHFFFAOYSA-N
XLogP1.67
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile
CID 55275678
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 55295532
(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 130631108
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
CID 55269014
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
2-amino-2-[3-(cyanomethyl)phenyl]acetic acid
CID 55272287
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
2-[3-[(1S)-1-(methylamino)ethyl]phenyl]acetonitrile
CID 130742207
(3R)-3-amino-3-(3-phenoxyphenyl)propanenitrile
CID 171260327
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile?
The IUPAC name of 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile (CID 55272972) is 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile?
The canonical SMILES for 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile is N#CCc1cccc(C(N)CC#N)c1.
What is the InChIKey of 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile?
The InChIKey is PVEQFQIOXCGVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c12-6-4-9-2-1-3-10(8-9)11(14)5-7-13/h1-3,8,11H,4-5,14H2.
What are the key properties of 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile?
3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile has a molecular weight of 185.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(cyanomethyl)phenyl]propanenitrile is sourced from PubChem (CID 55272972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).