1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine

C12H16BrNO — CID 82247422

IUPAC1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
SMILESCC(N)C1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H16BrNO/c1-8(14)10-3-2-6-15-12-7-9(13)4-5-11(10)12/h4-5,7-8,10H,2-3,6,14H2,1H3
InChIKeyXREXCIXQDXGSMT-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.05
Rot. Bonds1

About 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine

1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine (PubChem CID 82247422) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine.

Molecular Properties

Compound Name1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
PubChem CID82247422
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
SMILESCC(N)C1CCCOc2cc(Br)ccc21
InChIInChI=1S/C12H16BrNO/c1-8(14)10-3-2-6-15-12-7-9(13)4-5-11(10)12/h4-5,7-8,10H,2-3,6,14H2,1H3
InChIKeyXREXCIXQDXGSMT-UHFFFAOYSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82243150
(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82245482
(4R)-7-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844840
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913658
8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43783092
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine?
The IUPAC name of 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine (CID 82247422) is 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine.
What is the SMILES notation for 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine?
The canonical SMILES for 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine is CC(N)C1CCCOc2cc(Br)ccc21.
What is the InChIKey of 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine?
The InChIKey is XREXCIXQDXGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8(14)10-3-2-6-15-12-7-9(13)4-5-11(10)12/h4-5,7-8,10H,2-3,6,14H2,1H3.
What are the key properties of 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine?
1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine has a molecular weight of 270.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine is sourced from PubChem (CID 82247422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).