2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile

C16H15ClN2O2 — CID 29277459

IUPAC2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2ccccc2C#N)c(OC)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-15-8-14(16(21-2)7-13(15)17)19-10-12-6-4-3-5-11(12)9-18/h3-8,19H,10H2,1-2H3
InChIKeyBMSJTWBJOVZELK-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.84
Rot. Bonds5

About 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile

2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile (PubChem CID 29277459) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
PubChem CID29277459
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
SMILESCOc1cc(NCc2ccccc2C#N)c(OC)cc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-20-15-8-14(16(21-2)7-13(15)17)19-10-12-6-4-3-5-11(12)9-18/h3-8,19H,10H2,1-2H3
InChIKeyBMSJTWBJOVZELK-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-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
CID 47077690
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-cyanoanilino)acetamide
CID 109011243
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
CID 103745125

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile (CID 29277459) is 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile is COc1cc(NCc2ccccc2C#N)c(OC)cc1Cl.
What is the InChIKey of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile?
The InChIKey is BMSJTWBJOVZELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-15-8-14(16(21-2)7-13(15)17)19-10-12-6-4-3-5-11(12)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile?
2-[(4-chloro-2,5-dimethoxyanilino)methyl]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-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 29277459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).