1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C18H29NO — CID 114338347

IUPAC1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCCCCCCCCN1CCCC(O)c2ccccc21
InChIInChI=1S/C18H29NO/c1-2-3-4-5-6-9-14-19-15-10-13-18(20)16-11-7-8-12-17(16)19/h7-8,11-12,18,20H,2-6,9-10,13-15H2,1H3
InChIKeyXYWZWZDXHAPOTG-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.68
Rot. Bonds7

About 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 114338347) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID114338347
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCCCCCCCCN1CCCC(O)c2ccccc21
InChIInChI=1S/C18H29NO/c1-2-3-4-5-6-9-14-19-15-10-13-18(20)16-11-7-8-12-17(16)19/h7-8,11-12,18,20H,2-6,9-10,13-15H2,1H3
InChIKeyXYWZWZDXHAPOTG-UHFFFAOYSA-N
XLogP4.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 114338347) is 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol is CCCCCCCCN1CCCC(O)c2ccccc21.
What is the InChIKey of 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is XYWZWZDXHAPOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-2-3-4-5-6-9-14-19-15-10-13-18(20)16-11-7-8-12-17(16)19/h7-8,11-12,18,20H,2-6,9-10,13-15H2,1H3.
What are the key properties of 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 275.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 114338347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).