1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine

C11H19NO — CID 69497240

IUPAC1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine
SMILESNCC1CCC2=C(COCCC2)C1
InChIInChI=1S/C11H19NO/c12-7-9-3-4-10-2-1-5-13-8-11(10)6-9/h9H,1-8,12H2
InChIKeyXJYNTJRBOQZOKD-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.85
Rot. Bonds1

About 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine

1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine (PubChem CID 69497240) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine.

Molecular Properties

Compound Name1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine
PubChem CID69497240
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine
SMILESNCC1CCC2=C(COCCC2)C1
InChIInChI=1S/C11H19NO/c12-7-9-3-4-10-2-1-5-13-8-11(10)6-9/h9H,1-8,12H2
InChIKeyXJYNTJRBOQZOKD-UHFFFAOYSA-N
XLogP1.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine?
The IUPAC name of 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine (CID 69497240) is 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine.
What is the SMILES notation for 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine?
The canonical SMILES for 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine is NCC1CCC2=C(COCCC2)C1.
What is the InChIKey of 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine?
The InChIKey is XJYNTJRBOQZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c12-7-9-3-4-10-2-1-5-13-8-11(10)6-9/h9H,1-8,12H2.
What are the key properties of 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine?
1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine has a molecular weight of 181.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7,8,9-octahydro-2-benzoxepin-8-ylmethanamine is sourced from PubChem (CID 69497240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).