8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol

C14H21NO2 — CID 130306818

IUPAC8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol
SMILESCCCCOc1ccc2c(c1)CCNCC2O
InChIInChI=1S/C14H21NO2/c1-2-3-8-17-12-4-5-13-11(9-12)6-7-15-10-14(13)16/h4-5,9,14-16H,2-3,6-8,10H2,1H3
InChIKeyLAXWDBQTYNAQPT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.04
Rot. Bonds4

About 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol

8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol (PubChem CID 130306818) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol.

Molecular Properties

Compound Name8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol
PubChem CID130306818
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol
SMILESCCCCOc1ccc2c(c1)CCNCC2O
InChIInChI=1S/C14H21NO2/c1-2-3-8-17-12-4-5-13-11(9-12)6-7-15-10-14(13)16/h4-5,9,14-16H,2-3,6-8,10H2,1H3
InChIKeyLAXWDBQTYNAQPT-UHFFFAOYSA-N
XLogP2.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol?
The IUPAC name of 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol (CID 130306818) is 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol.
What is the SMILES notation for 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol?
The canonical SMILES for 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol is CCCCOc1ccc2c(c1)CCNCC2O.
What is the InChIKey of 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol?
The InChIKey is LAXWDBQTYNAQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-8-17-12-4-5-13-11(9-12)6-7-15-10-14(13)16/h4-5,9,14-16H,2-3,6-8,10H2,1H3.
What are the key properties of 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol?
8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol has a molecular weight of 235.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-ol is sourced from PubChem (CID 130306818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).