5-chloro-2-[ethyl(propyl)amino]benzonitrile

C12H15ClN2 — CID 62494074

IUPAC5-chloro-2-[ethyl(propyl)amino]benzonitrile
SMILESCCCN(CC)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2/c1-3-7-15(4-2)12-6-5-11(13)8-10(12)9-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeySNHILWABRJGVDU-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.45
Rot. Bonds4

About 5-chloro-2-[ethyl(propyl)amino]benzonitrile

5-chloro-2-[ethyl(propyl)amino]benzonitrile (PubChem CID 62494074) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 5-chloro-2-[ethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[ethyl(propyl)amino]benzonitrile
PubChem CID62494074
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name5-chloro-2-[ethyl(propyl)amino]benzonitrile
SMILESCCCN(CC)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2/c1-3-7-15(4-2)12-6-5-11(13)8-10(12)9-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeySNHILWABRJGVDU-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-[ethyl(propyl)amino]benzonitrile 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

5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
4-chloro-N-ethyl-2-(methylaminomethyl)-N-propylaniline
CID 114847967
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
5-chloro-2-(N-ethylanilino)benzonitrile
CID 63509917
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
4-chloro-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226350
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[ethyl(propyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[ethyl(propyl)amino]benzonitrile (CID 62494074) is 5-chloro-2-[ethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[ethyl(propyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[ethyl(propyl)amino]benzonitrile is CCCN(CC)c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[ethyl(propyl)amino]benzonitrile?
The InChIKey is SNHILWABRJGVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-7-15(4-2)12-6-5-11(13)8-10(12)9-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-2-[ethyl(propyl)amino]benzonitrile?
5-chloro-2-[ethyl(propyl)amino]benzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[ethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 62494074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).