8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine

C20H22BrNO — CID 166803449

IUPAC8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESC=C(OC)c1ccc(CN2CCCCc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H22BrNO/c1-15(23-2)17-8-6-16(7-9-17)14-22-12-4-3-5-18-10-11-19(21)13-20(18)22/h6-11,13H,1,3-5,12,14H2,2H3
InChIKeyMZIWZYQUFAPKKK-UHFFFAOYSA-N
MW372.31 g/mol
LogP5.41
Rot. Bonds4

About 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine

8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 166803449) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID166803449
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESC=C(OC)c1ccc(CN2CCCCc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H22BrNO/c1-15(23-2)17-8-6-16(7-9-17)14-22-12-4-3-5-18-10-11-19(21)13-20(18)22/h6-11,13H,1,3-5,12,14H2,2H3
InChIKeyMZIWZYQUFAPKKK-UHFFFAOYSA-N
XLogP5.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 58477873
N-hydroxy-4-[(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889610
4-[(7,8-dimethoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]-N-hydroxybenzamide
CID 156889603
1-benzyl-7-prop-1-en-2-yl-3,4-dihydro-2H-quinoline
CID 46894465
5-bromo-2,3-dihydro-1H-indene;methyl 4-[(5-bromo-2,3-dihydroindol-1-yl)methyl]benzoate;methyl 4-(bromomethyl)benzoate
CID 160973255
4-[(8-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzoic acid
CID 168861218
N-hydroxy-4-[(8-pyridin-4-yl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]benzamide
CID 156889599
1-[(4-bromophenyl)methyl]-6-fluoro-2,3-dihydroindole
CID 103501587
1-[[4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 55915537
2-[4-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 90013554
8-bromo-1-(oxan-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepine
CID 175164732
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 166803449) is 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine is C=C(OC)c1ccc(CN2CCCCc3ccc(Br)cc32)cc1.
What is the InChIKey of 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is MZIWZYQUFAPKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO/c1-15(23-2)17-8-6-16(7-9-17)14-22-12-4-3-5-18-10-11-19(21)13-20(18)22/h6-11,13H,1,3-5,12,14H2,2H3.
What are the key properties of 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine?
8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 372.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[[4-(1-methoxyethenyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 166803449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).