5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

C12H16ClN3 — CID 115302990

IUPAC5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H16ClN3/c1-9(7-15-2)8-16-12-4-3-11(13)5-10(12)6-14/h3-5,9,15-16H,7-8H2,1-2H3
InChIKeyCVIZQYIYEUCWJL-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.48
Rot. Bonds5

About 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile

5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (PubChem CID 115302990) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
PubChem CID115302990
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
SMILESCNCC(C)CNc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H16ClN3/c1-9(7-15-2)8-16-12-4-3-11(13)5-10(12)6-14/h3-5,9,15-16H,7-8H2,1-2H3
InChIKeyCVIZQYIYEUCWJL-UHFFFAOYSA-N
XLogP2.48
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-[[2-methyl-3-(methylamino)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-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 63967017
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
CID 115303038
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The IUPAC name of 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile (CID 115302990) is 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is CNCC(C)CNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
The InChIKey is CVIZQYIYEUCWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-9(7-15-2)8-16-12-4-3-11(13)5-10(12)6-14/h3-5,9,15-16H,7-8H2,1-2H3.
What are the key properties of 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile?
5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile has a molecular weight of 237.73 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile is sourced from PubChem (CID 115302990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).