2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one

C15H15BrClNOS — CID 62052677

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C15H15BrClNOS/c1-10(15(19)11-4-3-5-13(17)6-11)18(2)8-14-7-12(16)9-20-14/h3-7,9-10H,8H2,1-2H3
InChIKeyXTOXWJSHFAXAMS-UHFFFAOYSA-N
MW372.72 g/mol
LogP4.87
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one (PubChem CID 62052677) has the molecular formula C15H15BrClNOS and a molecular weight of 372.72 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
PubChem CID62052677
Molecular FormulaC15H15BrClNOS
Molecular Weight372.72 g/mol
Exact Mass370.97
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C15H15BrClNOS/c1-10(15(19)11-4-3-5-13(17)6-11)18(2)8-14-7-12(16)9-20-14/h3-7,9-10H,8H2,1-2H3
InChIKeyXTOXWJSHFAXAMS-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.72
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
CID 62031336
3-[[1-(3-chlorophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050758
1-(3-chlorophenyl)-2-[ethyl(thiophen-2-ylmethyl)amino]propan-1-one
CID 62037712
(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
2-[(4-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 79426680
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
2-[(4-bromophenyl)methoxy]-1-(3-chlorophenyl)propan-1-one
CID 82826755
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
N-[(4-bromothiophen-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylpropanamide
CID 47042167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one (CID 62052677) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one is CC(C(=O)c1cccc(Cl)c1)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one?
The InChIKey is XTOXWJSHFAXAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNOS/c1-10(15(19)11-4-3-5-13(17)6-11)18(2)8-14-7-12(16)9-20-14/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one has a molecular weight of 372.72 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 62052677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).