3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile

C13H15ClN2O — CID 62050758

IUPAC3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
SMILESCC(C(=O)c1cccc(Cl)c1)N(C)CCC#N
InChIInChI=1S/C13H15ClN2O/c1-10(16(2)8-4-7-15)13(17)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,8H2,1-2H3
InChIKeyKCCBZPUIWWCGQZ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.76
Rot. Bonds5

About 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile

3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile (PubChem CID 62050758) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
PubChem CID62050758
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
SMILESCC(C(=O)c1cccc(Cl)c1)N(C)CCC#N
InChIInChI=1S/C13H15ClN2O/c1-10(16(2)8-4-7-15)13(17)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,8H2,1-2H3
InChIKeyKCCBZPUIWWCGQZ-UHFFFAOYSA-N
XLogP2.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285381
2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
CID 62031336
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
CID 62052677
(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
2-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]-N-propylacetamide
CID 62037610
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
1-(3-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-one
CID 63273630
3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
CID 62036685
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile (CID 62050758) is 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile is CC(C(=O)c1cccc(Cl)c1)N(C)CCC#N.
What is the InChIKey of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
The InChIKey is KCCBZPUIWWCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10(16(2)8-4-7-15)13(17)11-5-3-6-12(14)9-11/h3,5-6,9-10H,4,8H2,1-2H3.
What are the key properties of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile?
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile has a molecular weight of 250.73 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 62050758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).