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

C15H19ClN2O2 — CID 63285381

IUPAC3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O2/c1-12(18(8-4-7-17)9-10-20-2)15(19)13-5-3-6-14(16)11-13/h3,5-6,11-12H,4,8-10H2,1-2H3
InChIKeyJOTHQEMNYUUSPS-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.77
Rot. Bonds8

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

3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63285381) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
PubChem CID63285381
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)C(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClN2O2/c1-12(18(8-4-7-17)9-10-20-2)15(19)13-5-3-6-14(16)11-13/h3,5-6,11-12H,4,8-10H2,1-2H3
InChIKeyJOTHQEMNYUUSPS-UHFFFAOYSA-N
XLogP2.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285129
3-[2-methoxyethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]propanenitrile
CID 63285300
3-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]propanenitrile
CID 62036685
3-[2-methoxyethyl(3-oxopentan-2-yl)amino]propanenitrile
CID 64868653
1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
CID 63855396
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
1-(2,4-dichlorophenyl)-2-[ethyl(2-methoxyethyl)amino]propan-1-one
CID 61446505
(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
1-(3-chlorophenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]propan-1-one
CID 62037712
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile (CID 63285381) is 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)C(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is JOTHQEMNYUUSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-12(18(8-4-7-17)9-10-20-2)15(19)13-5-3-6-14(16)11-13/h3,5-6,11-12H,4,8-10H2,1-2H3.
What are the key properties of 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile?
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 294.78 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63285381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).