2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol

C12H15BrO3 — CID 131472643

IUPAC2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
SMILESOCCOC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H15BrO3/c13-9-3-4-10-11(16-7-5-14)2-1-6-15-12(10)8-9/h3-4,8,11,14H,1-2,5-7H2
InChIKeyHULMYJWZJYQPLB-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.67
Rot. Bonds3

About 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol

2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol (PubChem CID 131472643) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol.

Molecular Properties

Compound Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
PubChem CID131472643
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
SMILESOCCOC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H15BrO3/c13-9-3-4-10-11(16-7-5-14)2-1-6-15-12(10)8-9/h3-4,8,11,14H,1-2,5-7H2
InChIKeyHULMYJWZJYQPLB-UHFFFAOYSA-N
XLogP2.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82245482
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348992
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetamide
CID 43754744
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82247422
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103904976

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol?
The IUPAC name of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol (CID 131472643) is 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol.
What is the SMILES notation for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol?
The canonical SMILES for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol is OCCOC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol?
The InChIKey is HULMYJWZJYQPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c13-9-3-4-10-11(16-7-5-14)2-1-6-15-12(10)8-9/h3-4,8,11,14H,1-2,5-7H2.
What are the key properties of 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol?
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol has a molecular weight of 287.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol is sourced from PubChem (CID 131472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).