3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile

C12H15ClN2O — CID 115230880

IUPAC3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CNCCC#N
InChIInChI=1S/C12H15ClN2O/c1-9-6-11(13)7-10(12(9)16-2)8-15-5-3-4-14/h6-7,15H,3,5,8H2,1-2H3
InChIKeyNXJNXFUVSUZRJS-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.66
Rot. Bonds5

About 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile

3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile (PubChem CID 115230880) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
PubChem CID115230880
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CNCCC#N
InChIInChI=1S/C12H15ClN2O/c1-9-6-11(13)7-10(12(9)16-2)8-15-5-3-4-14/h6-7,15H,3,5,8H2,1-2H3
InChIKeyNXJNXFUVSUZRJS-UHFFFAOYSA-N
XLogP2.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]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

3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
CID 115201216
1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234732
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butanamide
CID 110782925
3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294438
2-(5-chloro-2-methoxy-3-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769441

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile?
The IUPAC name of 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile (CID 115230880) is 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile is COc1c(C)cc(Cl)cc1CNCCC#N.
What is the InChIKey of 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile?
The InChIKey is NXJNXFUVSUZRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-9-6-11(13)7-10(12(9)16-2)8-15-5-3-4-14/h6-7,15H,3,5,8H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile?
3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile has a molecular weight of 238.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 115230880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).