2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone

C13H12BrNOS — CID 116596064

IUPAC2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone
SMILESNCc1ccccc1CC(=O)c1cscc1Br
InChIInChI=1S/C13H12BrNOS/c14-12-8-17-7-11(12)13(16)5-9-3-1-2-4-10(9)6-15/h1-4,7-8H,5-6,15H2
InChIKeyBOFDUVIEAVKPGQ-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.39
Rot. Bonds4

About 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone

2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone (PubChem CID 116596064) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone
PubChem CID116596064
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone
SMILESNCc1ccccc1CC(=O)c1cscc1Br
InChIInChI=1S/C13H12BrNOS/c14-12-8-17-7-11(12)13(16)5-9-3-1-2-4-10(9)6-15/h1-4,7-8H,5-6,15H2
InChIKeyBOFDUVIEAVKPGQ-UHFFFAOYSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 79596157
1-(4-bromothiophen-3-yl)-2-(2,5-dimethylphenyl)ethanone
CID 115784134
2-amino-1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 116551297
2-(2-methylphenyl)-1-(4-methylthiophen-3-yl)ethanone
CID 79803189
2-[2-(aminomethyl)phenyl]-1-(2,5-difluorophenyl)ethanone
CID 116595920
1-(4-bromothiophen-3-yl)-4-hydroxybutan-1-one
CID 106677550
1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
CID 79596487
2-[2-(aminomethyl)phenyl]-1-(2-ethoxyphenyl)ethanone
CID 116595884
6-amino-1-(4-bromothiophen-3-yl)-4-methylhexan-1-one
CID 116581718
2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
CID 116552564
1-[2-(aminomethyl)phenyl]-2-bromoethanone
CID 150045580
2-[2-(aminomethyl)phenyl]-N-(2,6-dibromophenyl)acetamide
CID 107599693

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone (CID 116596064) is 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone is NCc1ccccc1CC(=O)c1cscc1Br.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone?
The InChIKey is BOFDUVIEAVKPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-12-8-17-7-11(12)13(16)5-9-3-1-2-4-10(9)6-15/h1-4,7-8H,5-6,15H2.
What are the key properties of 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone?
2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone has a molecular weight of 310.22 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone is sourced from PubChem (CID 116596064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).