2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile

C16H20N2O — CID 63217774

IUPAC2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCC1(C)CCCN1C(=O)C(C#N)Cc1ccccc1
InChIInChI=1S/C16H20N2O/c1-16(2)9-6-10-18(16)15(19)14(12-17)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyGRWKDSPDINMMOO-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.77
Rot. Bonds3

About 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile

2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile (PubChem CID 63217774) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
PubChem CID63217774
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
SMILESCC1(C)CCCN1C(=O)C(C#N)Cc1ccccc1
InChIInChI=1S/C16H20N2O/c1-16(2)9-6-10-18(16)15(19)14(12-17)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyGRWKDSPDINMMOO-UHFFFAOYSA-N
XLogP2.77
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile 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-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
2-benzyl-3-(3-methoxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 103533299
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724
2-benzyl-3-[2-(hydroxymethyl)morpholin-4-yl]-3-oxopropanenitrile
CID 81203125
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
(2-cyano-3-phenyl-1-piperidin-1-ylpropylidene)cyanamide
CID 21427143
2-(4-acetylpiperazin-1-yl)-3-phenylpropanenitrile
CID 82300086

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile (CID 63217774) is 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile is CC1(C)CCCN1C(=O)C(C#N)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile?
The InChIKey is GRWKDSPDINMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-16(2)9-6-10-18(16)15(19)14(12-17)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile?
2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile has a molecular weight of 256.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 63217774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).