8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H22BrNO2 — CID 61039503

IUPAC8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCC1CCCO1
InChIInChI=1S/C16H22BrNO2/c17-12-5-6-14-15(4-2-10-20-16(14)11-12)18-8-7-13-3-1-9-19-13/h5-6,11,13,15,18H,1-4,7-10H2
InChIKeyAXCMBSSAASVGBV-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.82
Rot. Bonds4

About 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 61039503) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID61039503
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCC1CCCO1
InChIInChI=1S/C16H22BrNO2/c17-12-5-6-14-15(4-2-10-20-16(14)11-12)18-8-7-13-3-1-9-19-13/h5-6,11,13,15,18H,1-4,7-10H2
InChIKeyAXCMBSSAASVGBV-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
8-bromo-N-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43772106
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
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79352347
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
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103904976
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
8-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103871899

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 61039503) is 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NCCC1CCCO1.
What is the InChIKey of 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is AXCMBSSAASVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-12-5-6-14-15(4-2-10-20-16(14)11-12)18-8-7-13-3-1-9-19-13/h5-6,11,13,15,18H,1-4,7-10H2.
What are the key properties of 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 340.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 61039503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).