4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H24ClNO — CID 62227452

IUPAC4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClCCCCCCN1CCOC2CCCC21
InChIInChI=1S/C13H24ClNO/c14-8-3-1-2-4-9-15-10-11-16-13-7-5-6-12(13)15/h12-13H,1-11H2
InChIKeyZGCLSJUZTRYFGH-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.04
Rot. Bonds6

About 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 62227452) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID62227452
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESClCCCCCCN1CCOC2CCCC21
InChIInChI=1S/C13H24ClNO/c14-8-3-1-2-4-9-15-10-11-16-13-7-5-6-12(13)15/h12-13H,1-11H2
InChIKeyZGCLSJUZTRYFGH-UHFFFAOYSA-N
XLogP3.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine
CID 129389725
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 62436396
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentan-1-ol
CID 106809458
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid
CID 106806042
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
CID 103057804
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-ethyl-2-(ethylamino)pentan-1-ol
CID 106809456

Frequently Asked Questions

What is the IUPAC name of 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 62227452) is 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is ClCCCCCCN1CCOC2CCCC21.
What is the InChIKey of 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is ZGCLSJUZTRYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c14-8-3-1-2-4-9-15-10-11-16-13-7-5-6-12(13)15/h12-13H,1-11H2.
What are the key properties of 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 245.79 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 62227452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).