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

C19H23NO — CID 57286147

IUPAC3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2COc2ccccc21
InChIInChI=1S/C19H23NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKeyNPAJSBXVAVYZNJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.05
Rot. Bonds4

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

3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine (PubChem CID 57286147) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine
PubChem CID57286147
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2COc2ccccc21
InChIInChI=1S/C19H23NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKeyNPAJSBXVAVYZNJ-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine (CID 57286147) is 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCC1c2ccccc2COc2ccccc21.
What is the InChIKey of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is NPAJSBXVAVYZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3.
What are the key properties of 3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine?
3-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 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,N-dimethylpropan-1-amine is sourced from PubChem (CID 57286147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).