3-benzyl-1-octylpyrrolidine

C19H31N — CID 58576677

IUPAC3-benzyl-1-octylpyrrolidine
SMILESCCCCCCCCN1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H31N/c1-2-3-4-5-6-10-14-20-15-13-19(17-20)16-18-11-8-7-9-12-18/h7-9,11-12,19H,2-6,10,13-17H2,1H3
InChIKeyKLSLNDQFPLITRA-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.91
Rot. Bonds9

About 3-benzyl-1-octylpyrrolidine

3-benzyl-1-octylpyrrolidine (PubChem CID 58576677) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 3-benzyl-1-octylpyrrolidine.

Molecular Properties

Compound Name3-benzyl-1-octylpyrrolidine
PubChem CID58576677
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name3-benzyl-1-octylpyrrolidine
SMILESCCCCCCCCN1CCC(Cc2ccccc2)C1
InChIInChI=1S/C19H31N/c1-2-3-4-5-6-10-14-20-15-13-19(17-20)16-18-11-8-7-9-12-18/h7-9,11-12,19H,2-6,10,13-17H2,1H3
InChIKeyKLSLNDQFPLITRA-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
2-[(3S)-3-benzylpyrrolidin-1-yl]-N-methylethanamine
CID 67739617
2-benzyl-4-dodecylmorpholine
CID 70634633
3-benzyl-1-octylpiperazine
CID 64833102
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
1-pentyl-3-[2-[4-(2-phenylethyl)phenoxy]ethyl]pyrrolidine
CID 67834138
3-benzyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 90103620
1-benzyl-4-heptylpiperazine
CID 22088087
1-[2-[(3S)-3-benzylpyrrolidin-1-yl]ethyl]pyrazole
CID 124607305
3-butyl-1-hexylpyrrolidine
CID 171570679
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-octylpyrrolidine?
The IUPAC name of 3-benzyl-1-octylpyrrolidine (CID 58576677) is 3-benzyl-1-octylpyrrolidine.
What is the SMILES notation for 3-benzyl-1-octylpyrrolidine?
The canonical SMILES for 3-benzyl-1-octylpyrrolidine is CCCCCCCCN1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-octylpyrrolidine?
The InChIKey is KLSLNDQFPLITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-2-3-4-5-6-10-14-20-15-13-19(17-20)16-18-11-8-7-9-12-18/h7-9,11-12,19H,2-6,10,13-17H2,1H3.
What are the key properties of 3-benzyl-1-octylpyrrolidine?
3-benzyl-1-octylpyrrolidine has a molecular weight of 273.46 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-octylpyrrolidine is sourced from PubChem (CID 58576677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).