2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile

C16H15ClN2O — CID 107466784

IUPAC2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11-6-7-12(8-14(11)17)10-19-16-13(9-18)4-3-5-15(16)20-2/h3-8,19H,10H2,1-2H3
InChIKeyMODMKRMREUFQSH-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile

2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107466784) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107466784
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-11-6-7-12(8-14(11)17)10-19-16-13(9-18)4-3-5-15(16)20-2/h3-8,19H,10H2,1-2H3
InChIKeyMODMKRMREUFQSH-UHFFFAOYSA-N
XLogP4.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-(1H-indol-6-ylmethylamino)-3-methoxybenzonitrile
CID 107466650
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335
2,6-dibromo-N-[(3-chloro-4-methylphenyl)methyl]aniline
CID 107597207
5-[(2,6-dichloro-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 83078187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile (CID 107466784) is 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is MODMKRMREUFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-6-7-12(8-14(11)17)10-19-16-13(9-18)4-3-5-15(16)20-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile?
2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).