(3S)-3-(propan-2-ylamino)butanenitrile

C7H14N2 — CID 93383160

IUPAC(3S)-3-(propan-2-ylamino)butanenitrile
SMILESCC(C)N[C@@H](C)CC#N
InChIInChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3/t7-/m0/s1
InChIKeyVIQPCNVTPPRDSK-ZETCQYMHSA-N
MW126.20 g/mol
LogP1.29
Rot. Bonds3

About (3S)-3-(propan-2-ylamino)butanenitrile

(3S)-3-(propan-2-ylamino)butanenitrile (PubChem CID 93383160) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is (3S)-3-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name(3S)-3-(propan-2-ylamino)butanenitrile
PubChem CID93383160
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name(3S)-3-(propan-2-ylamino)butanenitrile
SMILESCC(C)N[C@@H](C)CC#N
InChIInChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3/t7-/m0/s1
InChIKeyVIQPCNVTPPRDSK-ZETCQYMHSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-(propan-2-ylamino)butanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(propan-2-ylamino)butanenitrile?
The IUPAC name of (3S)-3-(propan-2-ylamino)butanenitrile (CID 93383160) is (3S)-3-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for (3S)-3-(propan-2-ylamino)butanenitrile?
The canonical SMILES for (3S)-3-(propan-2-ylamino)butanenitrile is CC(C)N[C@@H](C)CC#N.
What is the InChIKey of (3S)-3-(propan-2-ylamino)butanenitrile?
The InChIKey is VIQPCNVTPPRDSK-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-(propan-2-ylamino)butanenitrile?
(3S)-3-(propan-2-ylamino)butanenitrile has a molecular weight of 126.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 93383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).