3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile

C16H16N2O — CID 62103150

IUPAC3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C16H16N2O/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3
InChIKeyNNLYLERBRWIBJS-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.49
Rot. Bonds4

About 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile (PubChem CID 62103150) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
PubChem CID62103150
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C16H16N2O/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3
InChIKeyNNLYLERBRWIBJS-UHFFFAOYSA-N
XLogP3.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
CID 174921952
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile (CID 62103150) is 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile is COc1ccc(CNc2cc(C#N)ccc2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is NNLYLERBRWIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-3-4-14(10-17)9-16(12)18-11-13-5-7-15(19-2)8-6-13/h3-9,18H,11H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile?
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 62103150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).