2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal

C14H25NO2 — CID 55050590

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCOC2CCCC21
InChIInChI=1S/C14H25NO2/c1-3-7-14(2,11-16)10-15-8-9-17-13-6-4-5-12(13)15/h11-13H,3-10H2,1-2H3
InChIKeyRUJIVKMUHWXGIY-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.24
Rot. Bonds5

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

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal (PubChem CID 55050590) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal
PubChem CID55050590
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal
SMILESCCCC(C)(C=O)CN1CCOC2CCCC21
InChIInChI=1S/C14H25NO2/c1-3-7-14(2,11-16)10-15-8-9-17-13-6-4-5-12(13)15/h11-13H,3-10H2,1-2H3
InChIKeyRUJIVKMUHWXGIY-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,2-dimethylpropan-1-amine
CID 62259048
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2,2-dimethylpropan-1-amine
CID 62259530
2-[(2-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277726
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentanal
CID 104691907
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3,3-dimethylbutan-2-ol
CID 66452835
2-methyl-2-(morpholin-4-ylmethyl)pentanal
CID 62276739
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethyl-N-propylpentan-3-amine
CID 62623903
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64826400
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-amino-2-cyclopropylpropan-2-ol
CID 64819339
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4,4-dimethylpentan-3-amine
CID 62623730
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(ethylamino)propanamide
CID 63909188

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal (CID 55050590) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal is CCCC(C)(C=O)CN1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal?
The InChIKey is RUJIVKMUHWXGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-7-14(2,11-16)10-15-8-9-17-13-6-4-5-12(13)15/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2-methylpentanal has a molecular weight of 239.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-ylmethyl)-2-methylpentanal is sourced from PubChem (CID 55050590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).