2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid

C9H12BrNO2S — CID 62638904

IUPAC2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-6(9(12)13)11(2)5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyHDYGVPNIAJYLCT-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.42
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid

2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid (PubChem CID 62638904) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
PubChem CID62638904
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-6(9(12)13)11(2)5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyHDYGVPNIAJYLCT-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-methylamino]propan-1-ol
CID 115736745
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(4-chlorophenyl)propanamide
CID 9298947
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
N-(benzylcarbamoyl)-2-[(5-bromothiophen-2-yl)methyl-methylamino]propanamide
CID 55431922
2-[(5-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 78793185
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-fluorophenyl)propanamide
CID 27072122
1-[(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8971871
(2S)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2,5-dimethylphenyl)propanamide
CID 26435325
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
1-[(5-bromothiophen-2-yl)methyl-methylamino]propan-2-ol
CID 62332796
(2R)-2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(2-cyanophenyl)propanamide
CID 9298914

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid (CID 62638904) is 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is HDYGVPNIAJYLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-6(9(12)13)11(2)5-7-3-4-8(10)14-7/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 62638904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).