8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine

C11H14BrNO2 — CID 44567540

IUPAC8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESCOc1cc2c(cc1Br)OCCC(N)C2
InChIInChI=1S/C11H14BrNO2/c1-14-11-5-7-4-8(13)2-3-15-10(7)6-9(11)12/h5-6,8H,2-4,13H2,1H3
InChIKeyNVIUTKUAJYDPRH-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.11
Rot. Bonds1

About 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine

8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine (PubChem CID 44567540) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine.

Molecular Properties

Compound Name8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
PubChem CID44567540
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESCOc1cc2c(cc1Br)OCCC(N)C2
InChIInChI=1S/C11H14BrNO2/c1-14-11-5-7-4-8(13)2-3-15-10(7)6-9(11)12/h5-6,8H,2-4,13H2,1H3
InChIKeyNVIUTKUAJYDPRH-UHFFFAOYSA-N
XLogP2.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The IUPAC name of 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine (CID 44567540) is 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine.
What is the SMILES notation for 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The canonical SMILES for 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine is COc1cc2c(cc1Br)OCCC(N)C2.
What is the InChIKey of 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The InChIKey is NVIUTKUAJYDPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-14-11-5-7-4-8(13)2-3-15-10(7)6-9(11)12/h5-6,8H,2-4,13H2,1H3.
What are the key properties of 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine has a molecular weight of 272.14 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-4-amine is sourced from PubChem (CID 44567540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).