3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile

C13H15ClN2 — CID 102665286

IUPAC3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
SMILESCCN(Cc1ccc(C#N)cc1Cl)C1CC1
InChIInChI=1S/C13H15ClN2/c1-2-16(12-5-6-12)9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12H,2,5-6,9H2,1H3
InChIKeyNLBIZBXHAVCISR-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.20
Rot. Bonds4

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

3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile (PubChem CID 102665286) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
PubChem CID102665286
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
SMILESCCN(Cc1ccc(C#N)cc1Cl)C1CC1
InChIInChI=1S/C13H15ClN2/c1-2-16(12-5-6-12)9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12H,2,5-6,9H2,1H3
InChIKeyNLBIZBXHAVCISR-UHFFFAOYSA-N
XLogP3.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-Chlorophenyl)(dimethylamino)acetonitrile
CID 27129
(4-Chlorophenyl)(cyano)-N,N,N-trimethylmethanaminium iodide
CID 52003
(2-Chloro-6-fluorophenyl)(dimethylamino)acetonitrile
CID 24276640
2-(2-Chlorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
CID 45261358
3-[(2-Chlorophenyl)methyl-methylamino]butanenitrile
CID 60812235
2-(2-Chlorophenyl)-2-(dimethylamino)acetonitrile
CID 4203534
(2,4-Dichlorophenyl)(dimethylamino)acetonitrile
CID 24276736
2-(2,3-Dichlorophenyl)-2-(dimethylamino)acetonitrile
CID 24276747
2-(2,5-Dichlorophenyl)-2-(dimethylamino)acetonitrile
CID 44116873
2-Chloro-p-methylbenzyltrimethylammonium chloride
CID 10857359
2-Chloro-p-methylbenzyltrimethylammonium hydroxide
CID 14008365
N-[(2-chlorophenyl)methyl]-N-propan-2-ylpropan-2-amine
CID 46873546

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile (CID 102665286) is 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile is CCN(Cc1ccc(C#N)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile?
The InChIKey is NLBIZBXHAVCISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-16(12-5-6-12)9-11-4-3-10(8-15)7-13(11)14/h3-4,7,12H,2,5-6,9H2,1H3.
What are the key properties of 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile?
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).