3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine

C12H14BrNO — CID 117197482

IUPAC3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine
SMILESCNCCCc1coc2c(Br)cccc12
InChIInChI=1S/C12H14BrNO/c1-14-7-3-4-9-8-15-12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyAEYXIOMAUXOHJQ-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.35
Rot. Bonds4

About 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine

3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine (PubChem CID 117197482) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine
PubChem CID117197482
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine
SMILESCNCCCc1coc2c(Br)cccc12
InChIInChI=1S/C12H14BrNO/c1-14-7-3-4-9-8-15-12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyAEYXIOMAUXOHJQ-UHFFFAOYSA-N
XLogP3.35
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine (CID 117197482) is 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine is CNCCCc1coc2c(Br)cccc12.
What is the InChIKey of 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine?
The InChIKey is AEYXIOMAUXOHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-14-7-3-4-9-8-15-12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3.
What are the key properties of 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine?
3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine has a molecular weight of 268.15 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117197482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).