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

C12H24N2O3S — CID 55089934

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCN1CCOC2CCCC21
InChIInChI=1S/C12H24N2O3S/c1-18(15,16)10-6-13-5-7-14-8-9-17-12-4-2-3-11(12)14/h11-13H,2-10H2,1H3
InChIKeyUUTJZFBOBJJDSV-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.13
Rot. Bonds6

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

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine (PubChem CID 55089934) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine
PubChem CID55089934
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine
SMILESCS(=O)(=O)CCNCCN1CCOC2CCCC21
InChIInChI=1S/C12H24N2O3S/c1-18(15,16)10-6-13-5-7-14-8-9-17-12-4-2-3-11(12)14/h11-13H,2-10H2,1H3
InChIKeyUUTJZFBOBJJDSV-UHFFFAOYSA-N
XLogP-0.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)-N-(2-methylsulfonylethyl)ethanamine?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine (CID 55089934) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine is CS(=O)(=O)CCNCCN1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine?
The InChIKey is UUTJZFBOBJJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-18(15,16)10-6-13-5-7-14-8-9-17-12-4-2-3-11(12)14/h11-13H,2-10H2,1H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylsulfonylethyl)ethanamine has a molecular weight of 276.40 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)-N-(2-methylsulfonylethyl)ethanamine is sourced from PubChem (CID 55089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).