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

C15H21BrN2O — CID 55236391

IUPAC2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
SMILESNCCc1ccc(Br)cc1N1CCOC2CCCC21
InChIInChI=1S/C15H21BrN2O/c16-12-5-4-11(6-7-17)14(10-12)18-8-9-19-15-3-1-2-13(15)18/h4-5,10,13,15H,1-3,6-9,17H2
InChIKeyWWRNBYFFGIVRFX-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.71
Rot. Bonds3

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

2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine (PubChem CID 55236391) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
PubChem CID55236391
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine
SMILESNCCc1ccc(Br)cc1N1CCOC2CCCC21
InChIInChI=1S/C15H21BrN2O/c16-12-5-4-11(6-7-17)14(10-12)18-8-9-19-15-3-1-2-13(15)18/h4-5,10,13,15H,1-3,6-9,17H2
InChIKeyWWRNBYFFGIVRFX-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine?
The IUPAC name of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine (CID 55236391) is 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine.
What is the SMILES notation for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine?
The canonical SMILES for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine is NCCc1ccc(Br)cc1N1CCOC2CCCC21.
What is the InChIKey of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine?
The InChIKey is WWRNBYFFGIVRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-12-5-4-11(6-7-17)14(10-12)18-8-9-19-15-3-1-2-13(15)18/h4-5,10,13,15H,1-3,6-9,17H2.
What are the key properties of 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine?
2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine has a molecular weight of 325.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromophenyl]ethanamine is sourced from PubChem (CID 55236391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).