4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile

C16H13N3O — CID 104843617

IUPAC4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccccc1C#N
InChIInChI=1S/C16H13N3O/c1-20-16-8-12(9-17)6-7-15(16)19-11-14-5-3-2-4-13(14)10-18/h2-8,19H,11H2,1H3
InChIKeySWKOBYMEIAVZPD-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.05
Rot. Bonds4

About 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile

4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 104843617) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID104843617
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccccc1C#N
InChIInChI=1S/C16H13N3O/c1-20-16-8-12(9-17)6-7-15(16)19-11-14-5-3-2-4-13(14)10-18/h2-8,19H,11H2,1H3
InChIKeySWKOBYMEIAVZPD-UHFFFAOYSA-N
XLogP3.05
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
2-[(3,4,5-trimethoxyanilino)methyl]benzonitrile
CID 43825981
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile (CID 104843617) is 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1ccccc1C#N.
What is the InChIKey of 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is SWKOBYMEIAVZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-20-16-8-12(9-17)6-7-15(16)19-11-14-5-3-2-4-13(14)10-18/h2-8,19H,11H2,1H3.
What are the key properties of 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile?
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104843617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).