1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one

C14H19NO2 — CID 114336953

IUPAC1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(CCCCO)c2ccccc21
InChIInChI=1S/C14H19NO2/c16-11-4-3-9-15-10-5-8-14(17)12-6-1-2-7-13(12)15/h1-2,6-7,16H,3-5,8-11H2
InChIKeyTWSMJVNSTOMSIH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.24
Rot. Bonds4

About 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336953) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336953
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(CCCCO)c2ccccc21
InChIInChI=1S/C14H19NO2/c16-11-4-3-9-15-10-5-8-14(17)12-6-1-2-7-13(12)15/h1-2,6-7,16H,3-5,8-11H2
InChIKeyTWSMJVNSTOMSIH-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336953) is 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(CCCCO)c2ccccc21.
What is the InChIKey of 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is TWSMJVNSTOMSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-11-4-3-9-15-10-5-8-14(17)12-6-1-2-7-13(12)15/h1-2,6-7,16H,3-5,8-11H2.
What are the key properties of 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 233.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).