2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile

C21H26N2O — CID 13316584

IUPAC2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
SMILESCOc1cccc(C(C#N)(CCc2ccccc2)CCN(C)C)c1
InChIInChI=1S/C21H26N2O/c1-23(2)15-14-21(17-22,13-12-18-8-5-4-6-9-18)19-10-7-11-20(16-19)24-3/h4-11,16H,12-15H2,1-3H3
InChIKeyMRXJKSCEBLEYSN-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.04
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile

2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile (PubChem CID 13316584) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
PubChem CID13316584
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
SMILESCOc1cccc(C(C#N)(CCc2ccccc2)CCN(C)C)c1
InChIInChI=1S/C21H26N2O/c1-23(2)15-14-21(17-22,13-12-18-8-5-4-6-9-18)19-10-7-11-20(16-19)24-3/h4-11,16H,12-15H2,1-3H3
InChIKeyMRXJKSCEBLEYSN-UHFFFAOYSA-N
XLogP4.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile 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

2-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-phenylbutanenitrile
CID 13316566
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406
4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile;hydrochloride
CID 54599725
2-(2-chlorophenyl)-2-[2-(dimethylamino)ethyl]-4-phenylbutanenitrile
CID 13316570
[4-cyano-4-(3-methoxyphenyl)hexadecyl]-[2-(3-methoxyphenyl)ethyl]-methylazanium chloride
CID 164512150
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
N-[4-[3,3-bis(3-methoxyphenyl)butyl]phenyl]-3-methoxy-N-phenylaniline
CID 20580199
2-(3-methoxyphenyl)-2-[3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]propyl]tetradecanenitrile
CID 54273352
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
CID 70061805
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
CID 70062190
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
CID 70061922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile (CID 13316584) is 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile is COc1cccc(C(C#N)(CCc2ccccc2)CCN(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile?
The InChIKey is MRXJKSCEBLEYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-23(2)15-14-21(17-22,13-12-18-8-5-4-6-9-18)19-10-7-11-20(16-19)24-3/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile?
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile has a molecular weight of 322.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 13316584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).