5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile

C16H15ClN2O — CID 62493898

IUPAC5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H15ClN2O/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)10-18/h3-9H,11H2,1-2H3
InChIKeyGLCLQVRFRHOSMK-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.86
Rot. Bonds4

About 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile

5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 62493898) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID62493898
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
SMILESCOc1ccc(CN(C)c2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C16H15ClN2O/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)10-18/h3-9H,11H2,1-2H3
InChIKeyGLCLQVRFRHOSMK-UHFFFAOYSA-N
XLogP3.86
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 114844036
2-[(4-fluorophenyl)methyl-methylamino]-4-methoxybenzonitrile
CID 81299238
2-amino-3-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 104716427
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
4-chloro-2-(4-methoxy-N-methylanilino)benzonitrile
CID 63093755
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
CID 107466223
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 60650580
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile (CID 62493898) is 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile is COc1ccc(CN(C)c2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is GLCLQVRFRHOSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-19(11-12-3-6-15(20-2)7-4-12)16-8-5-14(17)9-13(16)10-18/h3-9H,11H2,1-2H3.
What are the key properties of 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile?
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 62493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).