2-chloro-5-(2-methylpropylamino)benzonitrile

C11H13ClN2 — CID 43686844

IUPAC2-chloro-5-(2-methylpropylamino)benzonitrile
SMILESCC(C)CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H13ClN2/c1-8(2)7-14-10-3-4-11(12)9(5-10)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyIKROSUIZPCXUTH-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-5-(2-methylpropylamino)benzonitrile

2-chloro-5-(2-methylpropylamino)benzonitrile (PubChem CID 43686844) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-chloro-5-(2-methylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(2-methylpropylamino)benzonitrile
PubChem CID43686844
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name2-chloro-5-(2-methylpropylamino)benzonitrile
SMILESCC(C)CNc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H13ClN2/c1-8(2)7-14-10-3-4-11(12)9(5-10)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyIKROSUIZPCXUTH-UHFFFAOYSA-N
XLogP3.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-5-(2-methylpropylamino)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

2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
CID 137474064
2-chloro-5-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 102868440
N-(4-chloro-3-cyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196264
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
2-chloro-4-(2-methylpropylamino)phenol
CID 107678389
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
2-(4-chloro-3-cyanoanilino)propanoic acid
CID 66173106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2-methylpropylamino)benzonitrile?
The IUPAC name of 2-chloro-5-(2-methylpropylamino)benzonitrile (CID 43686844) is 2-chloro-5-(2-methylpropylamino)benzonitrile.
What is the SMILES notation for 2-chloro-5-(2-methylpropylamino)benzonitrile?
The canonical SMILES for 2-chloro-5-(2-methylpropylamino)benzonitrile is CC(C)CNc1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-(2-methylpropylamino)benzonitrile?
The InChIKey is IKROSUIZPCXUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-8(2)7-14-10-3-4-11(12)9(5-10)6-13/h3-5,8,14H,7H2,1-2H3.
What are the key properties of 2-chloro-5-(2-methylpropylamino)benzonitrile?
2-chloro-5-(2-methylpropylamino)benzonitrile has a molecular weight of 208.69 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-methylpropylamino)benzonitrile is sourced from PubChem (CID 43686844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).