2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone

C16H18BrNO2S — CID 62053047

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-11-4-5-14(16(6-11)20-3)15(19)9-18(2)8-13-7-12(17)10-21-13/h4-7,10H,8-9H2,1-3H3
InChIKeyGKNHQVKOPFZGGN-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.14
Rot. Bonds6

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone (PubChem CID 62053047) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
PubChem CID62053047
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C16H18BrNO2S/c1-11-4-5-14(16(6-11)20-3)15(19)9-18(2)8-13-7-12(17)10-21-13/h4-7,10H,8-9H2,1-3H3
InChIKeyGKNHQVKOPFZGGN-UHFFFAOYSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
2-[2-(dimethylamino)ethyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 63700393
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63566486
1-(2-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 60650482
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methylphenyl)propan-1-one
CID 62629185
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone
CID 60968344
2-(3-bromophenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790334
1-(2-methoxy-4-methylphenyl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79310457
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620739
2-(5-bromo-2-methylphenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 107285015
1-(2-methoxy-4-methylphenyl)-3-thiophen-3-ylpropan-1-one
CID 106790018
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone (CID 62053047) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone is COc1cc(C)ccc1C(=O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
The InChIKey is GKNHQVKOPFZGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-11-4-5-14(16(6-11)20-3)15(19)9-18(2)8-13-7-12(17)10-21-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone has a molecular weight of 368.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 62053047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).