8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C13H16BrNO — CID 104526517

IUPAC8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Br)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C13H16BrNO/c1-2-12(14)10-6-5-9-4-3-7-15-13(16)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyQFABAAKKWMTILI-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.21
Rot. Bonds2

About 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526517) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526517
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCCC(Br)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C13H16BrNO/c1-2-12(14)10-6-5-9-4-3-7-15-13(16)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,15,16)
InChIKeyQFABAAKKWMTILI-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
8-(2-bromobutanoyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 113422785
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
8-[3-methyl-1-(propylamino)butyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525742
8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526483
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[amino-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525563

Frequently Asked Questions

What is the IUPAC name of 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526517) is 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is CCC(Br)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is QFABAAKKWMTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-2-12(14)10-6-5-9-4-3-7-15-13(16)11(9)8-10/h5-6,8,12H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 282.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).