2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile

C16H24N2O — CID 116960687

IUPAC2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCCOc1ccc(C(NC)C(C#N)C(C)C)cc1C
InChIInChI=1S/C16H24N2O/c1-6-19-15-8-7-13(9-12(15)4)16(18-5)14(10-17)11(2)3/h7-9,11,14,16,18H,6H2,1-5H3
InChIKeySWZYOFWYMRFYFI-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.45
Rot. Bonds6

About 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile

2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile (PubChem CID 116960687) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
PubChem CID116960687
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCCOc1ccc(C(NC)C(C#N)C(C)C)cc1C
InChIInChI=1S/C16H24N2O/c1-6-19-15-8-7-13(9-12(15)4)16(18-5)14(10-17)11(2)3/h7-9,11,14,16,18H,6H2,1-5H3
InChIKeySWZYOFWYMRFYFI-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile 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

1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083
2-(4-ethoxy-3-methylphenyl)-2-(methylamino)acetonitrile
CID 116955008
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-(4-ethoxy-3-methylphenyl)-N,N'-dimethylmethanediamine
CID 116954340
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960662
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958024
1-(3,4-diethoxyphenyl)-2-methoxy-N,3-dimethylbutan-1-amine
CID 116720003
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958669
1-(4-ethoxy-3-methylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909246
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960658
1-(4-ethoxy-3-methylphenyl)-2-methoxy-N-methylethanamine
CID 112517931

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile (CID 116960687) is 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile is CCOc1ccc(C(NC)C(C#N)C(C)C)cc1C.
What is the InChIKey of 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The InChIKey is SWZYOFWYMRFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-6-19-15-8-7-13(9-12(15)4)16(18-5)14(10-17)11(2)3/h7-9,11,14,16,18H,6H2,1-5H3.
What are the key properties of 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116960687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).