1-benzylpiperidin-3-ol;methanesulfonic acid

C13H21NO4S — CID 87886943

IUPAC1-benzylpiperidin-3-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C12H17NO.CH4O3S/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;1-5(2,3)4/h1-3,5-6,12,14H,4,7-10H2;1H3,(H,2,3,4)
InChIKeyUJHOUFLXIJLLQA-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.15
Rot. Bonds2

About 1-benzylpiperidin-3-ol;methanesulfonic acid

1-benzylpiperidin-3-ol;methanesulfonic acid (PubChem CID 87886943) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-benzylpiperidin-3-ol;methanesulfonic acid.

Molecular Properties

Compound Name1-benzylpiperidin-3-ol;methanesulfonic acid
PubChem CID87886943
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name1-benzylpiperidin-3-ol;methanesulfonic acid
SMILESCS(=O)(=O)O.OC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C12H17NO.CH4O3S/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;1-5(2,3)4/h1-3,5-6,12,14H,4,7-10H2;1H3,(H,2,3,4)
InChIKeyUJHOUFLXIJLLQA-UHFFFAOYSA-N
XLogP1.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzylazepan-3-ol
CID 124585423
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
(3S)-1-[(4-ethylphenyl)methyl]piperidin-3-ol
CID 27055523
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-ol
CID 46739874
2-[2-[(3-hydroxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462681
1-benzyl-3-methylpiperidine
CID 2794856
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
2-[(1-benzylpiperidin-3-yl)sulfamoyl]acetic acid
CID 64590673

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-3-ol;methanesulfonic acid?
The IUPAC name of 1-benzylpiperidin-3-ol;methanesulfonic acid (CID 87886943) is 1-benzylpiperidin-3-ol;methanesulfonic acid.
What is the SMILES notation for 1-benzylpiperidin-3-ol;methanesulfonic acid?
The canonical SMILES for 1-benzylpiperidin-3-ol;methanesulfonic acid is CS(=O)(=O)O.OC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpiperidin-3-ol;methanesulfonic acid?
The InChIKey is UJHOUFLXIJLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.CH4O3S/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;1-5(2,3)4/h1-3,5-6,12,14H,4,7-10H2;1H3,(H,2,3,4).
What are the key properties of 1-benzylpiperidin-3-ol;methanesulfonic acid?
1-benzylpiperidin-3-ol;methanesulfonic acid has a molecular weight of 287.38 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-3-ol;methanesulfonic acid is sourced from PubChem (CID 87886943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).