3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile

C15H19ClN2O — CID 60649770

IUPAC3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O/c1-12(2)10-18(9-3-8-17)11-15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyOZEROSRSZUOTPD-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.39
Rot. Bonds7

About 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile

3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile (PubChem CID 60649770) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
PubChem CID60649770
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O/c1-12(2)10-18(9-3-8-17)11-15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyOZEROSRSZUOTPD-UHFFFAOYSA-N
XLogP3.39
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-2-[2-methoxyethyl(2-methylpropyl)amino]ethanone
CID 54986707
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
3-[[2-(furan-2-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62052823
1-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]propan-1-one
CID 62619386
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
3-[2-methylpropyl-(2-oxo-3-phenylpropyl)amino]propanenitrile
CID 62051467
2-[bis(2-methylpropyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 60678370
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile
CID 62051069
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285257
3-[benzyl(phenacyl)amino]propanenitrile
CID 12922240

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile (CID 60649770) is 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
The InChIKey is OZEROSRSZUOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-12(2)10-18(9-3-8-17)11-15(19)13-4-6-14(16)7-5-13/h4-7,12H,3,9-11H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile?
3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile has a molecular weight of 278.78 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-oxoethyl]-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 60649770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).