3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile

C12H12ClN3 — CID 102665214

IUPAC3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
SMILESCN(CCC#N)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3/c1-16(6-2-5-14)9-11-4-3-10(8-15)7-12(11)13/h3-4,7H,2,6,9H2,1H3
InChIKeyPVNOHGKVHPLLOQ-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.56
Rot. Bonds4

About 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile

3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile (PubChem CID 102665214) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
PubChem CID102665214
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
SMILESCN(CCC#N)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3/c1-16(6-2-5-14)9-11-4-3-10(8-15)7-12(11)13/h3-4,7H,2,6,9H2,1H3
InChIKeyPVNOHGKVHPLLOQ-UHFFFAOYSA-N
XLogP2.56
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299
3-chloro-4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]benzonitrile
CID 102665321
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 102665377
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 102665596
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
CID 102665510

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile (CID 102665214) is 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile is CN(CCC#N)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile?
The InChIKey is PVNOHGKVHPLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-16(6-2-5-14)9-11-4-3-10(8-15)7-12(11)13/h3-4,7H,2,6,9H2,1H3.
What are the key properties of 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile?
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).