3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile

C11H13ClN2O — CID 43082744

IUPAC3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
SMILESCOc1cc(Cl)c(C)cc1NCCC#N
InChIInChI=1S/C11H13ClN2O/c1-8-6-10(14-5-3-4-13)11(15-2)7-9(8)12/h6-7,14H,3,5H2,1-2H3
InChIKeyHBZIWXJQULNLNN-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.98
Rot. Bonds4

About 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile

3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile (PubChem CID 43082744) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
PubChem CID43082744
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
SMILESCOc1cc(Cl)c(C)cc1NCCC#N
InChIInChI=1S/C11H13ClN2O/c1-8-6-10(14-5-3-4-13)11(15-2)7-9(8)12/h6-7,14H,3,5H2,1-2H3
InChIKeyHBZIWXJQULNLNN-UHFFFAOYSA-N
XLogP2.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile 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-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
CID 115230722
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
methyl 4-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 43377816
2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
CID 28572795
2-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 60639264
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophene-2-carbonitrile
CID 115675880
N-(5-chloro-2-methoxy-4-methylphenyl)-3-cyanopropanamide
CID 115173505
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The IUPAC name of 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile (CID 43082744) is 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile.
What is the SMILES notation for 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The canonical SMILES for 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile is COc1cc(Cl)c(C)cc1NCCC#N.
What is the InChIKey of 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
The InChIKey is HBZIWXJQULNLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8-6-10(14-5-3-4-13)11(15-2)7-9(8)12/h6-7,14H,3,5H2,1-2H3.
What are the key properties of 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile?
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile is sourced from PubChem (CID 43082744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).