2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile

C16H15ClN2O2 — CID 63625849

IUPAC2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccccc2C#N)c(Cl)c1OC
InChIInChI=1S/C16H15ClN2O2/c1-20-14-8-7-12(15(17)16(14)21-2)10-19-13-6-4-3-5-11(13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyNEWQUNBHTXAENP-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.84
Rot. Bonds5

About 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile

2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile (PubChem CID 63625849) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
PubChem CID63625849
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2ccccc2C#N)c(Cl)c1OC
InChIInChI=1S/C16H15ClN2O2/c1-20-14-8-7-12(15(17)16(14)21-2)10-19-13-6-4-3-5-11(13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyNEWQUNBHTXAENP-UHFFFAOYSA-N
XLogP3.84
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]benzonitrile
CID 103172165
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
CID 47077690
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile (CID 63625849) is 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile is COc1ccc(CNc2ccccc2C#N)c(Cl)c1OC.
What is the InChIKey of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is NEWQUNBHTXAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-14-8-7-12(15(17)16(14)21-2)10-19-13-6-4-3-5-11(13)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile?
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 63625849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).