2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile

C16H15ClN2O — CID 107927942

IUPAC2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
SMILESCOc1cccc(Cl)c1CNc1ccc(C)cc1C#N
InChIInChI=1S/C16H15ClN2O/c1-11-6-7-15(12(8-11)9-18)19-10-13-14(17)4-3-5-16(13)20-2/h3-8,19H,10H2,1-2H3
InChIKeyHTFYHWXNKRBNEW-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.14
Rot. Bonds4

About 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile

2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile (PubChem CID 107927942) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
PubChem CID107927942
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
SMILESCOc1cccc(Cl)c1CNc1ccc(C)cc1C#N
InChIInChI=1S/C16H15ClN2O/c1-11-6-7-15(12(8-11)9-18)19-10-13-14(17)4-3-5-16(13)20-2/h3-8,19H,10H2,1-2H3
InChIKeyHTFYHWXNKRBNEW-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-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
2-[(2-chloro-6-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 103292554
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 103291779
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile (CID 107927942) is 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile is COc1cccc(Cl)c1CNc1ccc(C)cc1C#N.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The InChIKey is HTFYHWXNKRBNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-6-7-15(12(8-11)9-18)19-10-13-14(17)4-3-5-16(13)20-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile?
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile 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-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107927942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).