8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H24BrNO3 — CID 79537976

IUPAC8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCOC(CNC1CCCOc2cc(Br)ccc21)OCC
InChIInChI=1S/C16H24BrNO3/c1-3-19-16(20-4-2)11-18-14-6-5-9-21-15-10-12(17)7-8-13(14)15/h7-8,10,14,16,18H,3-6,9,11H2,1-2H3
InChIKeyBCHQTLGPLMMZIZ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.65
Rot. Bonds7

About 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 79537976) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID79537976
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCOC(CNC1CCCOc2cc(Br)ccc21)OCC
InChIInChI=1S/C16H24BrNO3/c1-3-19-16(20-4-2)11-18-14-6-5-9-21-15-10-12(17)7-8-13(14)15/h7-8,10,14,16,18H,3-6,9,11H2,1-2H3
InChIKeyBCHQTLGPLMMZIZ-UHFFFAOYSA-N
XLogP3.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63292506

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 79537976) is 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCOC(CNC1CCCOc2cc(Br)ccc21)OCC.
What is the InChIKey of 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is BCHQTLGPLMMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-3-19-16(20-4-2)11-18-14-6-5-9-21-15-10-12(17)7-8-13(14)15/h7-8,10,14,16,18H,3-6,9,11H2,1-2H3.
What are the key properties of 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 358.28 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 79537976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).