3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol

C8H12BrNOS — CID 43647039

IUPAC3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol
SMILESOCCCNCc1csc(Br)c1
InChIInChI=1S/C8H12BrNOS/c9-8-4-7(6-12-8)5-10-2-1-3-11/h4,6,10-11H,1-3,5H2
InChIKeyFTNOXRUNQIYMRD-UHFFFAOYSA-N
MW250.16 g/mol
LogP1.98
Rot. Bonds5

About 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol

3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol (PubChem CID 43647039) has the molecular formula C8H12BrNOS and a molecular weight of 250.16 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol
PubChem CID43647039
Molecular FormulaC8H12BrNOS
Molecular Weight250.16 g/mol
Exact Mass248.98
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol
SMILESOCCCNCc1csc(Br)c1
InChIInChI=1S/C8H12BrNOS/c9-8-4-7(6-12-8)5-10-2-1-3-11/h4,6,10-11H,1-3,5H2
InChIKeyFTNOXRUNQIYMRD-UHFFFAOYSA-N
XLogP1.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.16
LogP ≤ 51.98
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 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol (CID 43647039) is 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol is OCCCNCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol?
The InChIKey is FTNOXRUNQIYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNOS/c9-8-4-7(6-12-8)5-10-2-1-3-11/h4,6,10-11H,1-3,5H2.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol?
3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol has a molecular weight of 250.16 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]propan-1-ol is sourced from PubChem (CID 43647039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).