1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one

C15H22ClNOS — CID 112664545

IUPAC1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one
SMILESCCC(CSC)N(C)CCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-4-14(11-19-3)17(2)9-8-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyMBPWTQRLEIRNCA-UHFFFAOYSA-N
MW299.87 g/mol
LogP3.99
Rot. Bonds8

About 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one

1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one (PubChem CID 112664545) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one
PubChem CID112664545
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one
SMILESCCC(CSC)N(C)CCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H22ClNOS/c1-4-14(11-19-3)17(2)9-8-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,4,8-9,11H2,1-3H3
InChIKeyMBPWTQRLEIRNCA-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1-phenylbutan-1-one
CID 112662012
1-(3-chlorophenyl)-3-[methyl(1-thiophen-2-ylethyl)amino]propan-1-one
CID 62628661
1-(3-fluorophenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethanone
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1-(3-chlorophenyl)-3-[propan-2-yl(propyl)amino]propan-1-one
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1-(3-chlorophenyl)-3-[2-ethoxyethyl(methyl)amino]propan-1-one
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1-(3-chlorophenyl)-3-[ethyl(2-methylpropyl)amino]propan-1-one
CID 62631217
1-(3-chlorophenyl)-3-(4-fluoro-N-methylanilino)propan-1-one
CID 62629866
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752683
1-(3-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62629516
N-(3-amino-4-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
CID 115985375
1-(3-chlorophenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796175

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one (CID 112664545) is 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one is CCC(CSC)N(C)CCC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one?
The InChIKey is MBPWTQRLEIRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-4-14(11-19-3)17(2)9-8-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,4,8-9,11H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one?
1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one has a molecular weight of 299.87 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-1-one is sourced from PubChem (CID 112664545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).