2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile

C9H11N3 — CID 81405202

IUPAC2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
SMILESC[C@H](NCC#N)c1cccnc1
InChIInChI=1S/C9H11N3/c1-8(12-6-4-10)9-3-2-5-11-7-9/h2-3,5,7-8,12H,6H2,1H3/t8-/m0/s1
InChIKeyIOCKKDJKLIUTGK-QMMMGPOBSA-N
MW161.21 g/mol
LogP1.26
Rot. Bonds3

About 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile

2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile (PubChem CID 81405202) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
PubChem CID81405202
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
SMILESC[C@H](NCC#N)c1cccnc1
InChIInChI=1S/C9H11N3/c1-8(12-6-4-10)9-3-2-5-11-7-9/h2-3,5,7-8,12H,6H2,1H3/t8-/m0/s1
InChIKeyIOCKKDJKLIUTGK-QMMMGPOBSA-N
XLogP1.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile 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

4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
CID 81404677
N-(1-pyridin-3-ylethyl)prop-2-yn-1-amine
CID 43176996
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]propanenitrile
CID 103367453
(2S)-1-[[(1S)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 93082162
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497
3-methoxy-N-[(1S)-1-pyridin-3-ylethyl]propan-1-amine
CID 28673557
2-cyano-N-(1-pyridin-3-ylethyl)acetamide
CID 43523765
3-[[(1R)-1-pyridin-3-ylethyl]amino]pentanenitrile
CID 81405126
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
2,2,2-trifluoro-N-(1-pyridin-3-ylethyl)ethanamine
CID 24694524
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile?
The IUPAC name of 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile (CID 81405202) is 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile?
The canonical SMILES for 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile is C[C@H](NCC#N)c1cccnc1.
What is the InChIKey of 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile?
The InChIKey is IOCKKDJKLIUTGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11N3/c1-8(12-6-4-10)9-3-2-5-11-7-9/h2-3,5,7-8,12H,6H2,1H3/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile?
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile is sourced from PubChem (CID 81405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).