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

C16H18BrNOS — CID 62629185

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNOS/c1-12-5-3-4-6-15(12)16(19)7-8-18(2)10-14-9-13(17)11-20-14/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyJGTNRQJMTNLRRH-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.52
Rot. Bonds6

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

3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one (PubChem CID 62629185) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
PubChem CID62629185
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNOS/c1-12-5-3-4-6-15(12)16(19)7-8-18(2)10-14-9-13(17)11-20-14/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyJGTNRQJMTNLRRH-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 62642965
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63566486
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
3-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76910166
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]benzoate
CID 62026548
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one (CID 62629185) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one is Cc1ccccc1C(=O)CCN(C)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one?
The InChIKey is JGTNRQJMTNLRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-12-5-3-4-6-15(12)16(19)7-8-18(2)10-14-9-13(17)11-20-14/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one has a molecular weight of 352.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 62629185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).