2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride

C7H11BrClNOS — CID 86768069

IUPAC2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)cs1
InChIInChI=1S/C7H10BrNOS.ClH/c8-6-3-7(11-5-6)4-9-1-2-10;/h3,5,9-10H,1-2,4H2;1H
InChIKeyAHXSHDXUVFVXMP-UHFFFAOYSA-N
MW272.59 g/mol
LogP2.01
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride

2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride (PubChem CID 86768069) has the molecular formula C7H11BrClNOS and a molecular weight of 272.59 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride
PubChem CID86768069
Molecular FormulaC7H11BrClNOS
Molecular Weight272.59 g/mol
Exact Mass270.94
IUPAC Name2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride
SMILESCl.OCCNCc1cc(Br)cs1
InChIInChI=1S/C7H10BrNOS.ClH/c8-6-3-7(11-5-6)4-9-1-2-10;/h3,5,9-10H,1-2,4H2;1H
InChIKeyAHXSHDXUVFVXMP-UHFFFAOYSA-N
XLogP2.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.59
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride (CID 86768069) is 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride is Cl.OCCNCc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride?
The InChIKey is AHXSHDXUVFVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNOS.ClH/c8-6-3-7(11-5-6)4-9-1-2-10;/h3,5,9-10H,1-2,4H2;1H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride?
2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride has a molecular weight of 272.59 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylamino]ethanol;hydrochloride is sourced from PubChem (CID 86768069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).