3-[(5-bromothiophen-2-yl)methylamino]propanoic acid

C8H10BrNO2S — CID 43139866

IUPAC3-[(5-bromothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c9-7-2-1-6(13-7)5-10-4-3-8(11)12/h1-2,10H,3-5H2,(H,11,12)
InChIKeyUREZWRZVXFDULQ-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.07
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid

3-[(5-bromothiophen-2-yl)methylamino]propanoic acid (PubChem CID 43139866) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylamino]propanoic acid
PubChem CID43139866
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name3-[(5-bromothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(Br)s1
InChIInChI=1S/C8H10BrNO2S/c9-7-2-1-6(13-7)5-10-4-3-8(11)12/h1-2,10H,3-5H2,(H,11,12)
InChIKeyUREZWRZVXFDULQ-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(Thiophen-2-ylmethylamino)propanoic acid
CID 3308288
2-{[(5-Bromothiophen-2-yl)methyl]amino}ethan-1-ol
CID 28833056
Thiazolidine-5-carboxylic acid, 2-(2-thienyl)-
CID 542535
2-(5-Bromothiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 4226682
2-[(5-Bromothiophen-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791812
3,3,3-Trifluoro-2-[(thiophen-2-ylmethylamino)methyl]propanoic acid
CID 103237400
2-[[(5-Bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103241159
3,3,3-Trifluoro-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanoic acid
CID 103248321
2-[[(4-Bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103254829
2-[[(3-Bromothiophen-2-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103259441
3-[(5-Bromothiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857818
2-[[2-(5-Bromothiophen-2-yl)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 106037252

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid (CID 43139866) is 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is UREZWRZVXFDULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c9-7-2-1-6(13-7)5-10-4-3-8(11)12/h1-2,10H,3-5H2,(H,11,12).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid?
3-[(5-bromothiophen-2-yl)methylamino]propanoic acid has a molecular weight of 264.14 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43139866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).