3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile

C13H10ClN3 — CID 79840330

IUPAC3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccncc2Cl)c1
InChIInChI=1S/C13H10ClN3/c14-12-9-16-5-4-13(12)17-8-11-3-1-2-10(6-11)7-15/h1-6,9H,8H2,(H,16,17)
InChIKeyMYJWHEGNLFQXSU-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.22
Rot. Bonds3

About 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile

3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile (PubChem CID 79840330) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
PubChem CID79840330
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccncc2Cl)c1
InChIInChI=1S/C13H10ClN3/c14-12-9-16-5-4-13(12)17-8-11-3-1-2-10(6-11)7-15/h1-6,9H,8H2,(H,16,17)
InChIKeyMYJWHEGNLFQXSU-UHFFFAOYSA-N
XLogP3.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridin-4-amine
CID 79839987
N-[(3-cyanophenyl)methyl]-4-hydrazinylpyridine-3-carboxamide
CID 81256233
N-[3-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]furan-2-carboxamide
CID 133351732
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 63093448
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile (CID 79840330) is 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2ccncc2Cl)c1.
What is the InChIKey of 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is MYJWHEGNLFQXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-12-9-16-5-4-13(12)17-8-11-3-1-2-10(6-11)7-15/h1-6,9H,8H2,(H,16,17).
What are the key properties of 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile?
3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 79840330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).