2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol

C18H21NO3 — CID 10780497

IUPAC2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
SMILESCCN(O)CCc1ccc2c(c1)C(O)c1ccccc1CO2
InChIInChI=1S/C18H21NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,18,20-21H,2,9-10,12H2,1H3
InChIKeyQNRAPMXIYHOMOY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.91
Rot. Bonds4

About 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol

2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol (PubChem CID 10780497) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol.

Molecular Properties

Compound Name2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
PubChem CID10780497
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol
SMILESCCN(O)CCc1ccc2c(c1)C(O)c1ccccc1CO2
InChIInChI=1S/C18H21NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,18,20-21H,2,9-10,12H2,1H3
InChIKeyQNRAPMXIYHOMOY-UHFFFAOYSA-N
XLogP2.91
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The IUPAC name of 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol (CID 10780497) is 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol.
What is the SMILES notation for 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The canonical SMILES for 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol is CCN(O)CCc1ccc2c(c1)C(O)c1ccccc1CO2.
What is the InChIKey of 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
The InChIKey is QNRAPMXIYHOMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,18,20-21H,2,9-10,12H2,1H3.
What are the key properties of 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol?
2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol has a molecular weight of 299.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(hydroxy)amino]ethyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-ol is sourced from PubChem (CID 10780497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).