2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile

C16H15ClN2O2 — CID 43686871

IUPAC2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(Cl)c(C#N)c2)c1OC
InChIInChI=1S/C16H15ClN2O2/c1-20-15-5-3-4-11(16(15)21-2)10-19-13-6-7-14(17)12(8-13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyLKPFTLZAIMRCLF-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.84
Rot. Bonds5

About 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile

2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile (PubChem CID 43686871) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile
PubChem CID43686871
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(Cl)c(C#N)c2)c1OC
InChIInChI=1S/C16H15ClN2O2/c1-20-15-5-3-4-11(16(15)21-2)10-19-13-6-7-14(17)12(8-13)9-18/h3-8,19H,10H2,1-2H3
InChIKeyLKPFTLZAIMRCLF-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-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818353
N-[(2,3-dimethoxyphenyl)methyl]-3-methylaniline
CID 784077
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
N-[(2,3-dimethoxyphenyl)methyl]-4-fluoro-3-methylaniline
CID 62810743
4-tert-butyl-N-[(2,3-dimethoxyphenyl)methyl]aniline
CID 39422649
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
N-[(2,3-dimethoxyphenyl)methyl]-8-fluorodibenzofuran-2-amine
CID 22663940
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile (CID 43686871) is 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2ccc(Cl)c(C#N)c2)c1OC.
What is the InChIKey of 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is LKPFTLZAIMRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-20-15-5-3-4-11(16(15)21-2)10-19-13-6-7-14(17)12(8-13)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile?
2-chloro-5-[(2,3-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-chloro-5-[(2,3-dimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43686871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).