2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile

C15H13ClN2O — CID 47077690

IUPAC2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
SMILESCOc1c(Cl)cccc1NCc1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-19-15-13(16)7-4-8-14(15)18-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyPPGCQCVTCFPKQE-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile

2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile (PubChem CID 47077690) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
PubChem CID47077690
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile
SMILESCOc1c(Cl)cccc1NCc1ccccc1C#N
InChIInChI=1S/C15H13ClN2O/c1-19-15-13(16)7-4-8-14(15)18-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyPPGCQCVTCFPKQE-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
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
3-chloro-2-methoxybenzonitrile
CID 82652815
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-amino-3-[(2-methoxyphenyl)methylamino]benzonitrile
CID 104716155
2-[[(8-chloroquinolin-5-yl)amino]methyl]benzonitrile
CID 107935902

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile (CID 47077690) is 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile is COc1c(Cl)cccc1NCc1ccccc1C#N.
What is the InChIKey of 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile?
The InChIKey is PPGCQCVTCFPKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-19-15-13(16)7-4-8-14(15)18-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 2-[(3-chloro-2-methoxyanilino)methyl]benzonitrile?
2-[(3-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-[(3-chloro-2-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 47077690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).