2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol

C10H17NO — CID 123871950

IUPAC2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol
SMILESOC1CNCCC2=CCCCC21
InChIInChI=1S/C10H17NO/c12-10-7-11-6-5-8-3-1-2-4-9(8)10/h3,9-12H,1-2,4-7H2
InChIKeyATNXRCFGXBTORD-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.07
Rot. Bonds

About 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol

2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol (PubChem CID 123871950) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol
PubChem CID123871950
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol
SMILESOC1CNCCC2=CCCCC21
InChIInChI=1S/C10H17NO/c12-10-7-11-6-5-8-3-1-2-4-9(8)10/h3,9-12H,1-2,4-7H2
InChIKeyATNXRCFGXBTORD-UHFFFAOYSA-N
XLogP1.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol with MolForge

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Launch Full Analysis

Related Compounds

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(1S,2R)-1-[(1S)-cyclohex-2-en-1-yl]-2-(methylamino)propan-1-ol
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3-[6-[(Z)-pent-3-enyl]azepan-3-yl]propan-1-ol
CID 167080852
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(3S,4S)-3-(cyclohepten-1-yl)piperidin-4-ol
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Azepan-2-yl(cyclohex-3-en-1-yl)methanol
CID 64090376
1-(Cyclohex-3-en-1-ylmethylamino)-3-cyclopentylpropan-2-ol
CID 103157616
1-[2-(Cyclohexen-1-yl)ethylamino]-3-cyclopentylpropan-2-ol
CID 103157664
Azepan-2-yl-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277558
1-[2-(Cyclopenten-1-yl)ethylamino]-3-cyclopentylpropan-2-ol
CID 106173977
(3R,4R)-3-(cyclohepten-1-yl)piperidin-4-ol
CID 130765107

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol?
The IUPAC name of 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol (CID 123871950) is 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol.
What is the SMILES notation for 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol?
The canonical SMILES for 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol is OC1CNCCC2=CCCCC21.
What is the InChIKey of 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol?
The InChIKey is ATNXRCFGXBTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c12-10-7-11-6-5-8-3-1-2-4-9(8)10/h3,9-12H,1-2,4-7H2.
What are the key properties of 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol?
2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol has a molecular weight of 167.25 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8-octahydro-1H-3-benzazepin-5-ol is sourced from PubChem (CID 123871950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).