9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

C18H21NO2 — CID 20529930

IUPAC9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESCCc1c(O)c(O)cc2c1CCNCC2c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-13-14-8-9-19-11-16(12-6-4-3-5-7-12)15(14)10-17(20)18(13)21/h3-7,10,16,19-21H,2,8-9,11H2,1H3
InChIKeyHACYSRNZYRTVIZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.94
Rot. Bonds2

About 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (PubChem CID 20529930) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
PubChem CID20529930
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
SMILESCCc1c(O)c(O)cc2c1CCNCC2c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-13-14-8-9-19-11-16(12-6-4-3-5-7-12)15(14)10-17(20)18(13)21/h3-7,10,16,19-21H,2,8-9,11H2,1H3
InChIKeyHACYSRNZYRTVIZ-UHFFFAOYSA-N
XLogP2.94
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The IUPAC name of 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (CID 20529930) is 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol.
What is the SMILES notation for 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The canonical SMILES for 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is CCc1c(O)c(O)cc2c1CCNCC2c1ccccc1.
What is the InChIKey of 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
The InChIKey is HACYSRNZYRTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-13-14-8-9-19-11-16(12-6-4-3-5-7-12)15(14)10-17(20)18(13)21/h3-7,10,16,19-21H,2,8-9,11H2,1H3.
What are the key properties of 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol?
9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol has a molecular weight of 283.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is sourced from PubChem (CID 20529930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).