2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile

C16H16N2O — CID 107926880

IUPAC2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
SMILESCOc1ccc(CNc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C16H16N2O/c1-12-3-8-16(14(9-12)10-17)18-11-13-4-6-15(19-2)7-5-13/h3-9,18H,11H2,1-2H3
InChIKeyBLVMFQWKALOUDL-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.49
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile

2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile (PubChem CID 107926880) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
PubChem CID107926880
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
SMILESCOc1ccc(CNc2ccc(C)cc2C#N)cc1
InChIInChI=1S/C16H16N2O/c1-12-3-8-16(14(9-12)10-17)18-11-13-4-6-15(19-2)7-5-13/h3-9,18H,11H2,1-2H3
InChIKeyBLVMFQWKALOUDL-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

Analyze 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
2-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylaniline
CID 28968417
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[1-(4-methoxyphenyl)ethylamino]-5-methylbenzonitrile
CID 107927606
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107927942
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2-(2-fluoro-5-methoxyanilino)-5-methylbenzonitrile
CID 107927648
2-methoxy-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 54865900

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile (CID 107926880) is 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile is COc1ccc(CNc2ccc(C)cc2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile?
The InChIKey is BLVMFQWKALOUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-3-8-16(14(9-12)10-17)18-11-13-4-6-15(19-2)7-5-13/h3-9,18H,11H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile?
2-[(4-methoxyphenyl)methylamino]-5-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 2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107926880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).