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

C16H18BrNOS — CID 43763636

IUPAC8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCc1cccs1
InChIInChI=1S/C16H18BrNOS/c17-12-5-6-14-15(4-1-9-19-16(14)11-12)18-8-7-13-3-2-10-20-13/h2-3,5-6,10-11,15,18H,1,4,7-9H2
InChIKeyUAHHYTCPGQYGSF-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.56
Rot. Bonds4

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

8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43763636) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43763636
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESBrc1ccc2c(c1)OCCCC2NCCc1cccs1
InChIInChI=1S/C16H18BrNOS/c17-12-5-6-14-15(4-1-9-19-16(14)11-12)18-8-7-13-3-2-10-20-13/h2-3,5-6,10-11,15,18H,1,4,7-9H2
InChIKeyUAHHYTCPGQYGSF-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(1,3-thiazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63829914
8-bromo-N-[2-(oxolan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 61039503
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368
methyl 4-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanoate
CID 60782385
8-bromo-N-(2-but-3-enoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103904976
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
6-bromo-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769329
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43763636) is 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Brc1ccc2c(c1)OCCCC2NCCc1cccs1.
What is the InChIKey of 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is UAHHYTCPGQYGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c17-12-5-6-14-15(4-1-9-19-16(14)11-12)18-8-7-13-3-2-10-20-13/h2-3,5-6,10-11,15,18H,1,4,7-9H2.
What are the key properties of 8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 352.30 g/mol, XLogP of 4.56, 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-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43763636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).