1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine

C11H22N2O — CID 131201727

IUPAC1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
SMILESCC(N)CN1CCCOC2CCCC21
InChIInChI=1S/C11H22N2O/c1-9(12)8-13-6-3-7-14-11-5-2-4-10(11)13/h9-11H,2-8,12H2,1H3
InChIKeyXWLHCEGHHYEXTJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.98
Rot. Bonds2

About 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine

1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine (PubChem CID 131201727) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
PubChem CID131201727
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
SMILESCC(N)CN1CCCOC2CCCC21
InChIInChI=1S/C11H22N2O/c1-9(12)8-13-6-3-7-14-11-5-2-4-10(11)13/h9-11H,2-8,12H2,1H3
InChIKeyXWLHCEGHHYEXTJ-UHFFFAOYSA-N
XLogP0.98
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine with MolForge

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Related Compounds

(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084
4-[2-(azetidin-3-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 116679809
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylbutan-1-amine
CID 65232654
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylpropanehydrazide
CID 63585088
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methylpropanimidamide
CID 76917377
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
CID 81100260
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-tert-butyl-2-methylpropan-1-amine
CID 62447852
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethylpentan-3-amine
CID 62623730
(2R)-1-(6-azabicyclo[3.2.0]heptan-6-yl)propan-2-amine;dihydrochloride
CID 122669519
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,2-dimethylpropan-1-amine
CID 62259048

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine?
The IUPAC name of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine (CID 131201727) is 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine.
What is the SMILES notation for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine?
The canonical SMILES for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine is CC(N)CN1CCCOC2CCCC21.
What is the InChIKey of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine?
The InChIKey is XWLHCEGHHYEXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(12)8-13-6-3-7-14-11-5-2-4-10(11)13/h9-11H,2-8,12H2,1H3.
What are the key properties of 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine?
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine has a molecular weight of 198.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine is sourced from PubChem (CID 131201727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).