8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H20BrNOS — CID 43783092

IUPAC8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(Cc1cccs1)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H20BrNOS/c1-12(10-14-4-3-9-21-14)19-16-5-2-8-20-17-11-13(18)6-7-15(16)17/h3-4,6-7,9,11-12,16,19H,2,5,8,10H2,1H3
InChIKeyPTDZYATWFMMLDR-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.95
Rot. Bonds4

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

8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43783092) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43783092
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC(Cc1cccs1)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H20BrNOS/c1-12(10-14-4-3-9-21-14)19-16-5-2-8-20-17-11-13(18)6-7-15(16)17/h3-4,6-7,9,11-12,16,19H,2,5,8,10H2,1H3
InChIKeyPTDZYATWFMMLDR-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763636
N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842653
8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106226306
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-thiazol-2-amine
CID 79048051
2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687061
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348992
N-(1-thiophen-2-ylpropan-2-yl)cyclopropanamine
CID 82262604
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43783092) is 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC(Cc1cccs1)NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PTDZYATWFMMLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-12(10-14-4-3-9-21-14)19-16-5-2-8-20-17-11-13(18)6-7-15(16)17/h3-4,6-7,9,11-12,16,19H,2,5,8,10H2,1H3.
What are the key properties of 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 366.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43783092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).