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

C15H20ClNO2 — CID 82982157

IUPAC2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCOC2CCCC21
InChIInChI=1S/C15H20ClNO2/c1-10(12-9-11(16)5-6-14(12)18)17-7-8-19-15-4-2-3-13(15)17/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3
InChIKeyXHWQPAYOKWQNND-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.36
Rot. Bonds2

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

2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol (PubChem CID 82982157) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
PubChem CID82982157
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCOC2CCCC21
InChIInChI=1S/C15H20ClNO2/c1-10(12-9-11(16)5-6-14(12)18)17-7-8-19-15-4-2-3-13(15)17/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3
InChIKeyXHWQPAYOKWQNND-UHFFFAOYSA-N
XLogP3.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-4-chlorophenol
CID 82982851
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-5-fluorophenol
CID 82985649
4-chloro-2-[1-(2,6-dimethylpiperidin-1-yl)ethyl]phenol
CID 82974788
4-chloro-2-(1-piperidin-1-ylethyl)phenol
CID 82977404
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879
4-chloro-2-[1-[methyl(oxan-4-yl)amino]ethyl]phenol
CID 82977582
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
CID 82980108
4-chloro-2-[1-[methyl-(2-methyloxolan-3-yl)amino]ethyl]phenol
CID 82983699
4-chloro-2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]phenol
CID 82974210
4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
CID 102972079
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
4-chloro-2-[1-(3,4-dimethylpiperazin-1-yl)ethyl]phenol
CID 82980127

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol?
The IUPAC name of 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol (CID 82982157) is 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol.
What is the SMILES notation for 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol?
The canonical SMILES for 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol is CC(c1cc(Cl)ccc1O)N1CCOC2CCCC21.
What is the InChIKey of 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol?
The InChIKey is XHWQPAYOKWQNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(12-9-11(16)5-6-14(12)18)17-7-8-19-15-4-2-3-13(15)17/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3.
What are the key properties of 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol?
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol has a molecular weight of 281.78 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]-4-chlorophenol is sourced from PubChem (CID 82982157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).