2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile

C14H20N2O2 — CID 116960515

IUPAC2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-5-10(9-15)14(16-2)11-6-7-12(17-3)13(8-11)18-4/h6-8,10,14,16H,5H2,1-4H3
InChIKeyFPZFQRSJSPSTFY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.51
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile

2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960515) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960515
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-5-10(9-15)14(16-2)11-6-7-12(17-3)13(8-11)18-4/h6-8,10,14,16H,5H2,1-4H3
InChIKeyFPZFQRSJSPSTFY-UHFFFAOYSA-N
XLogP2.51
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
2-[2,3-dihydro-1H-inden-5-yl(methylamino)methyl]butanenitrile
CID 116960523
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
1-(3,4-dimethoxyphenyl)-2-ethoxy-N-methylbutan-1-amine
CID 116716616
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960662
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
1-(3,4-dimethoxyphenyl)-N-ethyl-2-methoxy-3-methylbutan-1-amine
CID 116720295

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile (CID 116960515) is 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is FPZFQRSJSPSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-10(9-15)14(16-2)11-6-7-12(17-3)13(8-11)18-4/h6-8,10,14,16H,5H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile?
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).