(3S)-3-amino-3-phenylbutanenitrile

C10H12N2 — CID 130848361

IUPAC(3S)-3-amino-3-phenylbutanenitrile
SMILESC[C@](N)(CC#N)c1ccccc1
InChIInChI=1S/C10H12N2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3/t10-/m0/s1
InChIKeyIKOZEMVDYSYCOO-JTQLQIEISA-N
MW160.22 g/mol
LogP1.77
Rot. Bonds2

About (3S)-3-amino-3-phenylbutanenitrile

(3S)-3-amino-3-phenylbutanenitrile (PubChem CID 130848361) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (3S)-3-amino-3-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-phenylbutanenitrile
PubChem CID130848361
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(3S)-3-amino-3-phenylbutanenitrile
SMILESC[C@](N)(CC#N)c1ccccc1
InChIInChI=1S/C10H12N2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3/t10-/m0/s1
InChIKeyIKOZEMVDYSYCOO-JTQLQIEISA-N
XLogP1.77
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-amino-3-phenylbutanenitrile 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

Phentermine
CID 4771
Phentermine Hydrochloride
CID 70969
1-Phenylcyclohexylamine
CID 31862
Cyclohexanamine, 1-phenyl-, hydrochloride (1:1)
CID 200391
Pentorex
CID 22031
2-Amino-2-phenylacetonitrile
CID 40838
1-(4-Fluorophenyl)cyclohexan-1-amine
CID 24274287
1-Phenylcyclopropylamine
CID 194548
1-(3-Methylphenyl)cyclohexan-1-amine hydrochloride
CID 45259751
3-Phenylpentan-3-amine hydrochloride
CID 45036910
Benzonitrile, 3-(aminomethyl)-
CID 457594
2-Methyl-1-phenylpropan-1-amine
CID 4962875

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-phenylbutanenitrile?
The IUPAC name of (3S)-3-amino-3-phenylbutanenitrile (CID 130848361) is (3S)-3-amino-3-phenylbutanenitrile.
What is the SMILES notation for (3S)-3-amino-3-phenylbutanenitrile?
The canonical SMILES for (3S)-3-amino-3-phenylbutanenitrile is C[C@](N)(CC#N)c1ccccc1.
What is the InChIKey of (3S)-3-amino-3-phenylbutanenitrile?
The InChIKey is IKOZEMVDYSYCOO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12N2/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-phenylbutanenitrile?
(3S)-3-amino-3-phenylbutanenitrile has a molecular weight of 160.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-phenylbutanenitrile is sourced from PubChem (CID 130848361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).