3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile

C16H16N2O — CID 43408626

IUPAC3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
SMILESCOc1ccc(C)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O/c1-12-6-7-16(19-2)14(8-12)11-18-15-5-3-4-13(9-15)10-17/h3-9,18H,11H2,1-2H3
InChIKeyJQRMAISTIGIBJK-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.49
Rot. Bonds4

About 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile

3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile (PubChem CID 43408626) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
PubChem CID43408626
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
SMILESCOc1ccc(C)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C16H16N2O/c1-12-6-7-16(19-2)14(8-12)11-18-15-5-3-4-13(9-15)10-17/h3-9,18H,11H2,1-2H3
InChIKeyJQRMAISTIGIBJK-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

3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408545
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
3-(methoxymethyl)-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43672260
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
CID 51224116
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
6-[(2-methoxy-5-methylphenyl)methylamino]-2-methylpyrimidine-4-carbonitrile
CID 115143301
4-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408473
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
3-bromo-N-[(2-methoxy-5-methylphenyl)methyl]-5-methylaniline
CID 107582097
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile (CID 43408626) is 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile is COc1ccc(C)cc1CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
The InChIKey is JQRMAISTIGIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-12-6-7-16(19-2)14(8-12)11-18-15-5-3-4-13(9-15)10-17/h3-9,18H,11H2,1-2H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile?
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile 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-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43408626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).