2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile

C27H38N2O — CID 166803097

IUPAC2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
SMILESCCc1cc(C(C#N)(CCN(C)CCc2ccc(C)c(C)c2)C(C)C)ccc1OC
InChIInChI=1S/C27H38N2O/c1-8-24-18-25(11-12-26(24)30-7)27(19-28,20(2)3)14-16-29(6)15-13-23-10-9-21(4)22(5)17-23/h9-12,17-18,20H,8,13-16H2,1-7H3
InChIKeyQTTWMEZVNZNVQT-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.86
Rot. Bonds10

About 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile

2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile (PubChem CID 166803097) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
PubChem CID166803097
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC Name2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
SMILESCCc1cc(C(C#N)(CCN(C)CCc2ccc(C)c(C)c2)C(C)C)ccc1OC
InChIInChI=1S/C27H38N2O/c1-8-24-18-25(11-12-26(24)30-7)27(19-28,20(2)3)14-16-29(6)15-13-23-10-9-21(4)22(5)17-23/h9-12,17-18,20H,8,13-16H2,1-7H3
InChIKeyQTTWMEZVNZNVQT-UHFFFAOYSA-N
XLogP5.86
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 118592787
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
CID 170701382
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile?
The IUPAC name of 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile (CID 166803097) is 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile is CCc1cc(C(C#N)(CCN(C)CCc2ccc(C)c(C)c2)C(C)C)ccc1OC.
What is the InChIKey of 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile?
The InChIKey is QTTWMEZVNZNVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-8-24-18-25(11-12-26(24)30-7)27(19-28,20(2)3)14-16-29(6)15-13-23-10-9-21(4)22(5)17-23/h9-12,17-18,20H,8,13-16H2,1-7H3.
What are the key properties of 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile?
2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile has a molecular weight of 406.61 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile is sourced from PubChem (CID 166803097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).