2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol

C21H25NO2 — CID 15749404

IUPAC2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol
SMILESCN(C)CC/C=C1\c2ccccc2COc2ccc(CCO)cc21
InChIInChI=1S/C21H25NO2/c1-22(2)12-5-8-19-18-7-4-3-6-17(18)15-24-21-10-9-16(11-13-23)14-20(19)21/h3-4,6-10,14,23H,5,11-13,15H2,1-2H3/b19-8+
InChIKeyZKOHNNRBHUBCOD-UFWORHAWSA-N
MW323.44 g/mol
LogP3.50
Rot. Bonds5

About 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol

2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol (PubChem CID 15749404) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol
PubChem CID15749404
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol
SMILESCN(C)CC/C=C1\c2ccccc2COc2ccc(CCO)cc21
InChIInChI=1S/C21H25NO2/c1-22(2)12-5-8-19-18-7-4-3-6-17(18)15-24-21-10-9-16(11-13-23)14-20(19)21/h3-4,6-10,14,23H,5,11-13,15H2,1-2H3/b19-8+
InChIKeyZKOHNNRBHUBCOD-UFWORHAWSA-N
XLogP3.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol?
The IUPAC name of 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol (CID 15749404) is 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol.
What is the SMILES notation for 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol?
The canonical SMILES for 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol is CN(C)CC/C=C1\c2ccccc2COc2ccc(CCO)cc21.
What is the InChIKey of 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol?
The InChIKey is ZKOHNNRBHUBCOD-UFWORHAWSA-N. The full InChI is InChI=1S/C21H25NO2/c1-22(2)12-5-8-19-18-7-4-3-6-17(18)15-24-21-10-9-16(11-13-23)14-20(19)21/h3-4,6-10,14,23H,5,11-13,15H2,1-2H3/b19-8+.
What are the key properties of 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol?
2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol has a molecular weight of 323.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethanol is sourced from PubChem (CID 15749404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).