[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol

C21H35NO — CID 72735619

IUPAC[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-19-11-13-20(14-12-19)15-17-22-16-8-10-21(22)18-23/h11-14,21,23H,2-10,15-18H2,1H3/t21-/m1/s1
InChIKeyHMXAJIUWBZYYLG-OAQYLSRUSA-N
MW317.52 g/mol
LogP4.59
Rot. Bonds11

About [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol

[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol (PubChem CID 72735619) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol
PubChem CID72735619
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol
SMILESCCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-19-11-13-20(14-12-19)15-17-22-16-8-10-21(22)18-23/h11-14,21,23H,2-10,15-18H2,1H3/t21-/m1/s1
InChIKeyHMXAJIUWBZYYLG-OAQYLSRUSA-N
XLogP4.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol (CID 72735619) is [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol is CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1.
What is the InChIKey of [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is HMXAJIUWBZYYLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-19-11-13-20(14-12-19)15-17-22-16-8-10-21(22)18-23/h11-14,21,23H,2-10,15-18H2,1H3/t21-/m1/s1.
What are the key properties of [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol?
[(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 317.52 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4-octylphenyl)ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 72735619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).