2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile

C15H22N2O — CID 116960538

IUPAC2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc(C)c(C)cc1OC
InChIInChI=1S/C15H22N2O/c1-6-12(9-16)15(17-4)13-7-10(2)11(3)8-14(13)18-5/h7-8,12,15,17H,6H2,1-5H3
InChIKeyWCIUPNMZACXLIM-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.12
Rot. Bonds5

About 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile

2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960538) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960538
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc(C)c(C)cc1OC
InChIInChI=1S/C15H22N2O/c1-6-12(9-16)15(17-4)13-7-10(2)11(3)8-14(13)18-5/h7-8,12,15,17H,6H2,1-5H3
InChIKeyWCIUPNMZACXLIM-UHFFFAOYSA-N
XLogP3.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-4,6-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960583
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960565
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
2-[methylamino-(2,3,4-trimethylphenyl)methyl]butanenitrile
CID 116960620
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
1-(5-bromo-2-methoxy-4-methylphenyl)-N,2-dimethylpentan-1-amine
CID 65438768
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960658
2-(2-methoxy-4,5-dimethylphenyl)butan-1-ol
CID 82077689
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile (CID 116960538) is 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1cc(C)c(C)cc1OC.
What is the InChIKey of 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is WCIUPNMZACXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-6-12(9-16)15(17-4)13-7-10(2)11(3)8-14(13)18-5/h7-8,12,15,17H,6H2,1-5H3.
What are the key properties of 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile?
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).