3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine

C18H21NO — CID 15487807

IUPAC3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine
SMILESCNCCCC1c2ccccc2COc2ccccc21
InChIInChI=1S/C18H21NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-9,11,16,19H,6,10,12-13H2,1H3
InChIKeyBOALSGKCOWVKSI-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.71
Rot. Bonds4

About 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine

3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine (PubChem CID 15487807) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine
PubChem CID15487807
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine
SMILESCNCCCC1c2ccccc2COc2ccccc21
InChIInChI=1S/C18H21NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-9,11,16,19H,6,10,12-13H2,1H3
InChIKeyBOALSGKCOWVKSI-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.71
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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Related Compounds

Doxepin
CID 3158
Fluoxetine
CID 3386
Atomoxetine
CID 54841
Zonalon
CID 667477
Reconcile
CID 62857
Atomoxetine Hydrochloride
CID 54840
Doxepin Hydrochloride
CID 6419921
Bifemelane
CID 2377
(Z)-Doxepin
CID 667468
Sinequan
CID 14675
(S)-Fluoxetine
CID 1548968
Nisoxetine
CID 4500

Frequently Asked Questions

What is the IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine (CID 15487807) is 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine is CNCCCC1c2ccccc2COc2ccccc21.
What is the InChIKey of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine?
The InChIKey is BOALSGKCOWVKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-9,11,16,19H,6,10,12-13H2,1H3.
What are the key properties of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine?
3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine has a molecular weight of 267.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 15487807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).