3-amino-3-(4-chloro-3-pyridinyl)propanenitrile

C8H8ClN3 — CID 55291758

IUPAC3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
SMILESN#CCC(N)c1cnccc1Cl
InChIInChI=1S/C8H8ClN3/c9-7-2-4-12-5-6(7)8(11)1-3-10/h2,4-5,8H,1,11H2
InChIKeyKXJLTCNUMRTCGL-UHFFFAOYSA-N
MW181.63 g/mol
LogP1.65
Rot. Bonds2

About 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile

3-amino-3-(4-chloro-3-pyridinyl)propanenitrile (PubChem CID 55291758) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
PubChem CID55291758
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
SMILESN#CCC(N)c1cnccc1Cl
InChIInChI=1S/C8H8ClN3/c9-7-2-4-12-5-6(7)8(11)1-3-10/h2,4-5,8H,1,11H2
InChIKeyKXJLTCNUMRTCGL-UHFFFAOYSA-N
XLogP1.65
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-(3-fluoro-4-pyridinyl)propanenitrile
CID 55276827
(2R)-2-amino-2-(4-chloro-3-pyridinyl)ethanol
CID 130738472
(1R)-1-(4-chloro-3-pyridinyl)-2-methoxyethanamine
CID 55271212
(1S)-1-(4-chloro-3-pyridinyl)ethanamine
CID 96955517
(1R)-1-(4-chloro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 97296506
(3S)-3-amino-3-(2-chlorofuran-3-yl)propanenitrile
CID 130713756
(3R)-3-amino-3-(2-chloro-3-pyridinyl)propanenitrile;hydrochloride
CID 171260290
(3S)-3-amino-3-pyridin-3-ylpropanenitrile;hydrochloride
CID 171259888
(1R)-1-(3-chloro-4-pyridinyl)-2-fluoroethanamine;hydrochloride
CID 171218336
(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
CID 124638927
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
CID 130740097

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile?
The IUPAC name of 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile (CID 55291758) is 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile?
The canonical SMILES for 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile is N#CCC(N)c1cnccc1Cl.
What is the InChIKey of 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile?
The InChIKey is KXJLTCNUMRTCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-7-2-4-12-5-6(7)8(11)1-3-10/h2,4-5,8H,1,11H2.
What are the key properties of 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile?
3-amino-3-(4-chloro-3-pyridinyl)propanenitrile has a molecular weight of 181.63 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chloro-3-pyridinyl)propanenitrile is sourced from PubChem (CID 55291758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).