3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine

C18H19NO — CID 4535

IUPAC3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
SMILESCNCCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3
InChIKeyHVKCEFHNSNZIHO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.62
Rot. Bonds3

About 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine

3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine (PubChem CID 4535) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
PubChem CID4535
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
SMILESCNCCC=C1c2ccccc2COc2ccccc21
InChIInChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3
InChIKeyHVKCEFHNSNZIHO-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.62
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-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine?
The IUPAC name of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine (CID 4535) is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine is CNCCC=C1c2ccccc2COc2ccccc21.
What is the InChIKey of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine?
The InChIKey is HVKCEFHNSNZIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3.
What are the key properties of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine?
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine has a molecular weight of 265.36 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine is sourced from PubChem (CID 4535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).