2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol

C19H31NO2 — CID 163117310

IUPAC2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
SMILESCC(O)CCCCCC1CC(O)C(Cc2ccccc2)N1C
InChIInChI=1S/C19H31NO2/c1-15(21)9-5-3-8-12-17-14-19(22)18(20(17)2)13-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-19,21-22H,3,5,8-9,12-14H2,1-2H3
InChIKeyAGVBGMYMFOZECS-UHFFFAOYSA-N
MW305.46 g/mol
LogP2.99
Rot. Bonds8

About 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol

2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol (PubChem CID 163117310) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
PubChem CID163117310
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol
SMILESCC(O)CCCCCC1CC(O)C(Cc2ccccc2)N1C
InChIInChI=1S/C19H31NO2/c1-15(21)9-5-3-8-12-17-14-19(22)18(20(17)2)13-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-19,21-22H,3,5,8-9,12-14H2,1-2H3
InChIKeyAGVBGMYMFOZECS-UHFFFAOYSA-N
XLogP2.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-benzyl-5-heptyl-1-methylpyrrolidin-3-ol
CID 102367581
3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
CID 163116148
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
CID 5327226
[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 11362468
6-benzyl-3-butan-2-yl-10-hydroxy-12-(6-hydroxyheptyl)-4,9-dimethyl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
CID 163013675
(2R)-2-benzyl-1-methylaziridine
CID 87174257
(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
6-(3-phenylpyrrolidin-1-yl)hexan-2-ol
CID 62133412
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(3S,9S,10R)-3,9-dibenzyl-2-heptyl-10-hydroxy-8-methyl-6-propan-2-yl-1-oxa-5,8-diazacyclododecane-4,12-dione
CID 177494839
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-[3-(2-hydroxypropyl)-2,2-dimethylcyclopropyl]ethyl]-1,3-diazepan-2-one
CID 5327279
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol?
The IUPAC name of 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol (CID 163117310) is 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol is CC(O)CCCCCC1CC(O)C(Cc2ccccc2)N1C.
What is the InChIKey of 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol?
The InChIKey is AGVBGMYMFOZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-15(21)9-5-3-8-12-17-14-19(22)18(20(17)2)13-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-19,21-22H,3,5,8-9,12-14H2,1-2H3.
What are the key properties of 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol?
2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol has a molecular weight of 305.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(6-hydroxyheptyl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 163117310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).