8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H18BrNOS — CID 81398268

IUPAC8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC[C@@H](NC1CCCOc2cc(Br)ccc21)c1cccs1
InChIInChI=1S/C16H18BrNOS/c1-11(16-5-3-9-20-16)18-14-4-2-8-19-15-10-12(17)6-7-13(14)15/h3,5-7,9-11,14,18H,2,4,8H2,1H3/t11-,14?/m1/s1
InChIKeyVYGPOUMAPURYPY-YNODCEANSA-N
MW352.30 g/mol
LogP5.08
Rot. Bonds3

About 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 81398268) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID81398268
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC[C@@H](NC1CCCOc2cc(Br)ccc21)c1cccs1
InChIInChI=1S/C16H18BrNOS/c1-11(16-5-3-9-20-16)18-14-4-2-8-19-15-10-12(17)6-7-13(14)15/h3,5-7,9-11,14,18H,2,4,8H2,1H3/t11-,14?/m1/s1
InChIKeyVYGPOUMAPURYPY-YNODCEANSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43783092
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106226306
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348992
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
N-(1-thiophen-2-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43204364
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521
1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82247422
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 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 81398268) is 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is C[C@@H](NC1CCCOc2cc(Br)ccc21)c1cccs1.
What is the InChIKey of 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is VYGPOUMAPURYPY-YNODCEANSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-11(16-5-3-9-20-16)18-14-4-2-8-19-15-10-12(17)6-7-13(14)15/h3,5-7,9-11,14,18H,2,4,8H2,1H3/t11-,14?/m1/s1.
What are the key properties of 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 352.30 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 81398268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).