2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile

C15H13ClN2O — CID 28578246

IUPAC2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(Cl)cc1NCc1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-19-15-7-6-13(16)8-14(15)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyJSPNEIBFULNFDC-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.83
Rot. Bonds4

About 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile

2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile (PubChem CID 28578246) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
PubChem CID28578246
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(Cl)cc1NCc1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-19-15-7-6-13(16)8-14(15)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyJSPNEIBFULNFDC-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39438809
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-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(2-cyanophenyl)methyl]-methylazanium
CID 8793980

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile (CID 28578246) is 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile is COc1ccc(Cl)cc1NCc1ccccc1C#N.
What is the InChIKey of 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile?
The InChIKey is JSPNEIBFULNFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-19-15-7-6-13(16)8-14(15)18-10-12-5-3-2-4-11(12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile?
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 28578246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).