2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one

C17H20BrNOS — CID 63566664

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1C
InChIInChI=1S/C17H20BrNOS/c1-11-5-6-15(7-12(11)2)17(20)13(3)19(4)9-14-8-16(18)21-10-14/h5-8,10,13H,9H2,1-4H3
InChIKeyXPJDTYICWOGRKH-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.83
Rot. Bonds5

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 63566664) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID63566664
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1C
InChIInChI=1S/C17H20BrNOS/c1-11-5-6-15(7-12(11)2)17(20)13(3)19(4)9-14-8-16(18)21-10-14/h5-8,10,13H,9H2,1-4H3
InChIKeyXPJDTYICWOGRKH-UHFFFAOYSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
CID 62037158
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
N-[(5-bromothiophen-3-yl)methyl]-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 61394516
1-(3,4-dimethylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propan-1-one
CID 79390731
1-(3,4-dimethylphenyl)-2-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62052574
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-N,3-dimethylbenzamide
CID 63210432
1-(3,4-dimethylphenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propan-1-one
CID 112662142
2-[(5-bromothiophen-3-yl)methyl-methylamino]butanamide
CID 62899718
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbenzamide
CID 65307667
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55148248

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one (CID 63566664) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)N(C)Cc2csc(Br)c2)cc1C.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is XPJDTYICWOGRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-11-5-6-15(7-12(11)2)17(20)13(3)19(4)9-14-8-16(18)21-10-14/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 366.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 63566664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).