1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine

C12H16BrNO2 — CID 10891445

IUPAC1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine
SMILESCOc1cc(Br)c2c(c1CC(C)N)CCO2
InChIInChI=1S/C12H16BrNO2/c1-7(14)5-9-8-3-4-16-12(8)10(13)6-11(9)15-2/h6-7H,3-5,14H2,1-2H3
InChIKeyPKJQSBXFDIUPBW-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.28
Rot. Bonds3

About 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine

1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine (PubChem CID 10891445) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine
PubChem CID10891445
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine
SMILESCOc1cc(Br)c2c(c1CC(C)N)CCO2
InChIInChI=1S/C12H16BrNO2/c1-7(14)5-9-8-3-4-16-12(8)10(13)6-11(9)15-2/h6-7H,3-5,14H2,1-2H3
InChIKeyPKJQSBXFDIUPBW-UHFFFAOYSA-N
XLogP2.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine?
The IUPAC name of 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine (CID 10891445) is 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine.
What is the SMILES notation for 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine?
The canonical SMILES for 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine is COc1cc(Br)c2c(c1CC(C)N)CCO2.
What is the InChIKey of 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine?
The InChIKey is PKJQSBXFDIUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(14)5-9-8-3-4-16-12(8)10(13)6-11(9)15-2/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine?
1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine has a molecular weight of 286.17 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-methoxy-2,3-dihydro-1-benzofuran-4-yl)propan-2-amine is sourced from PubChem (CID 10891445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).