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

C16H24N2O — CID 104525195

IUPAC2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCC(N)CCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H24N2O/c1-13(17)7-4-5-11-18-12-6-9-14-8-2-3-10-15(14)16(18)19/h2-3,8,10,13H,4-7,9,11-12,17H2,1H3
InChIKeyFJFUWETXAMPZBK-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.59
Rot. Bonds5

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

2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525195) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525195
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCC(N)CCCCN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H24N2O/c1-13(17)7-4-5-11-18-12-6-9-14-8-2-3-10-15(14)16(18)19/h2-3,8,10,13H,4-7,9,11-12,17H2,1H3
InChIKeyFJFUWETXAMPZBK-UHFFFAOYSA-N
XLogP2.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)butanenitrile
CID 113422827
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
2-[3-(tert-butylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525226
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(2-cyclopropylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422912
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-[2-(2-methylpyrazol-3-yl)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103015506
2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 113422900

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525195) is 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one is CC(N)CCCCN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is FJFUWETXAMPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(17)7-4-5-11-18-12-6-9-14-8-2-3-10-15(14)16(18)19/h2-3,8,10,13H,4-7,9,11-12,17H2,1H3.
What are the key properties of 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexyl)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).