4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

C13H13ClN4 — CID 63081748

IUPAC4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN4/c1-18-7-6-17-13(18)4-5-16-12-8-11(14)3-2-10(12)9-15/h2-3,6-8,16H,4-5H2,1H3
InChIKeyRTSPODRZVYAOPV-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.60
Rot. Bonds4

About 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile

4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (PubChem CID 63081748) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
PubChem CID63081748
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
SMILESCn1ccnc1CCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H13ClN4/c1-18-7-6-17-13(18)4-5-16-12-8-11(14)3-2-10(12)9-15/h2-3,6-8,16H,4-5H2,1H3
InChIKeyRTSPODRZVYAOPV-UHFFFAOYSA-N
XLogP2.60
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]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

4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
5-[2-(1-methylimidazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500211
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
1-(5-chloro-2-methylphenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105049923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile (CID 63081748) is 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is Cn1ccnc1CCNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
The InChIKey is RTSPODRZVYAOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-18-7-6-17-13(18)4-5-16-12-8-11(14)3-2-10(12)9-15/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile?
4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile has a molecular weight of 260.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 63081748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).