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

C17H18N2O — CID 114479910

IUPAC4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCOc1cccc(CNCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-16(13)12-19-11-15-4-3-5-17(9-15)20-2/h3-9,19H,11-12H2,1-2H3
InChIKeyLTYYENRGFOXCBF-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.17
Rot. Bonds5

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

4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile (PubChem CID 114479910) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
PubChem CID114479910
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
SMILESCOc1cccc(CNCc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-16(13)12-19-11-15-4-3-5-17(9-15)20-2/h3-9,19H,11-12H2,1-2H3
InChIKeyLTYYENRGFOXCBF-UHFFFAOYSA-N
XLogP3.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 738572
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
N-[(3,5-dimethylphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 54940038
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile (CID 114479910) is 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile is COc1cccc(CNCc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile?
The InChIKey is LTYYENRGFOXCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-16(13)12-19-11-15-4-3-5-17(9-15)20-2/h3-9,19H,11-12H2,1-2H3.
What are the key properties of 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile?
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).