3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile

C16H22N2O — CID 62051467

IUPAC3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-14(2)12-18(10-6-9-17)13-16(19)11-15-7-4-3-5-8-15/h3-5,7-8,14H,6,10-13H2,1-2H3
InChIKeyVRFFJHLVQUQCLK-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.67
Rot. Bonds8

About 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile

3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile (PubChem CID 62051467) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
PubChem CID62051467
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-14(2)12-18(10-6-9-17)13-16(19)11-15-7-4-3-5-8-15/h3-5,7-8,14H,6,10-13H2,1-2H3
InChIKeyVRFFJHLVQUQCLK-UHFFFAOYSA-N
XLogP2.67
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(furan-2-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62052823
3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 60649770
3-[[3-(4-fluorophenyl)-2-oxopropyl]-propan-2-ylamino]propanenitrile
CID 62035070
1-[2-hydroxyethyl(propan-2-yl)amino]-3-phenylpropan-2-one
CID 62030901
1-phenyl-3-[propan-2-yl(propyl)amino]propan-2-one
CID 43795409
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-4-phenylbutanamide
CID 114926898
3-[benzyl(phenacyl)amino]propanenitrile
CID 12922240
N-tert-butyl-2-[2-cyanoethyl(2-methylpropyl)amino]acetamide
CID 54940342
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 82770891
3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
2-methyl-3-[2-methylpropyl(2-phenylethyl)amino]propanoic acid
CID 82328998
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile?
The IUPAC name of 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile (CID 62051467) is 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)CC(=O)Cc1ccccc1.
What is the InChIKey of 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile?
The InChIKey is VRFFJHLVQUQCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-14(2)12-18(10-6-9-17)13-16(19)11-15-7-4-3-5-8-15/h3-5,7-8,14H,6,10-13H2,1-2H3.
What are the key properties of 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile?
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile is sourced from PubChem (CID 62051467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).