2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone

C17H20BrNOS — CID 63566486

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN(C)Cc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C17H20BrNOS/c1-11-5-12(2)17(13(3)6-11)16(20)9-19(4)8-15-7-14(18)10-21-15/h5-7,10H,8-9H2,1-4H3
InChIKeyMLVYVWQVXNYQOA-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.75
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 63566486) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID63566486
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CN(C)Cc2cc(Br)cs2)c(C)c1
InChIInChI=1S/C17H20BrNOS/c1-11-5-12(2)17(13(3)6-11)16(20)9-19(4)8-15-7-14(18)10-21-15/h5-7,10H,8-9H2,1-4H3
InChIKeyMLVYVWQVXNYQOA-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-(2,4,6-trimethylphenyl)ethanone
CID 62051275
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63565774
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
CID 62629185
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 62053047
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone
CID 60968344
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 62642965
2-[methyl(2-methylbutyl)amino]-1-(2,4,6-trimethylphenyl)ethanone
CID 43796188
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone (CID 63566486) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CN(C)Cc2cc(Br)cs2)c(C)c1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is MLVYVWQVXNYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-11-5-12(2)17(13(3)6-11)16(20)9-19(4)8-15-7-14(18)10-21-15/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 366.32 g/mol, XLogP of 4.75, 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-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 63566486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).