2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine

C13H18Br2N2OS — CID 102838907

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNCC(c1cc(Br)c(Br)s1)N1CCOC2CCCC21
InChIInChI=1S/C13H18Br2N2OS/c14-8-6-12(19-13(8)15)10(7-16)17-4-5-18-11-3-1-2-9(11)17/h6,9-11H,1-5,7,16H2
InChIKeyCPIAGGZJDIZPFF-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine (PubChem CID 102838907) has the molecular formula C13H18Br2N2OS and a molecular weight of 410.18 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
PubChem CID102838907
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNCC(c1cc(Br)c(Br)s1)N1CCOC2CCCC21
InChIInChI=1S/C13H18Br2N2OS/c14-8-6-12(19-13(8)15)10(7-16)17-4-5-18-11-3-1-2-9(11)17/h6,9-11H,1-5,7,16H2
InChIKeyCPIAGGZJDIZPFF-UHFFFAOYSA-N
XLogP3.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine (CID 102838907) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine is NCC(c1cc(Br)c(Br)s1)N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine?
The InChIKey is CPIAGGZJDIZPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c14-8-6-12(19-13(8)15)10(7-16)17-4-5-18-11-3-1-2-9(11)17/h6,9-11H,1-5,7,16H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine has a molecular weight of 410.18 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine is sourced from PubChem (CID 102838907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).