2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol

C21H35NO — CID 3081195

IUPAC2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C
InChIInChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,23H,3-8,12,15-17H2,1-2H3
InChIKeyGBCXKHLKJHRTAB-UHFFFAOYSA-N
MW317.52 g/mol
LogP4.80
Rot. Bonds10

About 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol

2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol (PubChem CID 3081195) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol.

Molecular Properties

Compound Name2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol
PubChem CID3081195
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol
SMILESCCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C
InChIInChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,23H,3-8,12,15-17H2,1-2H3
InChIKeyGBCXKHLKJHRTAB-UHFFFAOYSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.80
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 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol?
The IUPAC name of 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol (CID 3081195) is 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol.
What is the SMILES notation for 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol?
The canonical SMILES for 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol is CCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C.
What is the InChIKey of 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol?
The InChIKey is GBCXKHLKJHRTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-3-4-5-6-7-8-12-15-19-17-21(23)20(22(19)2)16-18-13-10-9-11-14-18/h9-11,13-14,19-21,23H,3-8,12,15-17H2,1-2H3.
What are the key properties of 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol?
2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol has a molecular weight of 317.52 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-5-nonylpyrrolidin-3-ol is sourced from PubChem (CID 3081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).