(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

C14H19NO — CID 914555

IUPAC(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCc1ccc([C@]2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C14H19NO/c1-11-2-4-12(5-3-11)14(16)10-15-8-6-13(14)7-9-15/h2-5,13,16H,6-10H2,1H3/t14-/m1/s1
InChIKeyPWBRXJMRRWCPCJ-CQSZACIVSA-N
MW217.31 g/mol
LogP1.91
Rot. Bonds1

About (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 914555) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID914555
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESCc1ccc([C@]2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C14H19NO/c1-11-2-4-12(5-3-11)14(16)10-15-8-6-13(14)7-9-15/h2-5,13,16H,6-10H2,1H3/t14-/m1/s1
InChIKeyPWBRXJMRRWCPCJ-CQSZACIVSA-N
XLogP1.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 914555) is (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is Cc1ccc([C@]2(O)CN3CCC2CC3)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is PWBRXJMRRWCPCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19NO/c1-11-2-4-12(5-3-11)14(16)10-15-8-6-13(14)7-9-15/h2-5,13,16H,6-10H2,1H3/t14-/m1/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
(3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 217.31 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 914555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).