1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol

C16H34N2O3 — CID 68620020

IUPAC1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol
SMILESCC1NCC(O)C(O)C1(C)O.CCCCN1CCCCC1
InChIInChI=1S/C9H19N.C7H15NO3/c1-2-3-7-10-8-5-4-6-9-10;1-4-7(2,11)6(10)5(9)3-8-4/h2-9H2,1H3;4-6,8-11H,3H2,1-2H3
InChIKeyAKDIXYGKFIEJHJ-UHFFFAOYSA-N
MW302.46 g/mol
LogP0.72
Rot. Bonds3

About 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol

1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol (PubChem CID 68620020) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol
PubChem CID68620020
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Name1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol
SMILESCC1NCC(O)C(O)C1(C)O.CCCCN1CCCCC1
InChIInChI=1S/C9H19N.C7H15NO3/c1-2-3-7-10-8-5-4-6-9-10;1-4-7(2,11)6(10)5(9)3-8-4/h2-9H2,1H3;4-6,8-11H,3H2,1-2H3
InChIKeyAKDIXYGKFIEJHJ-UHFFFAOYSA-N
XLogP0.72
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol?
The IUPAC name of 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol (CID 68620020) is 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol.
What is the SMILES notation for 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol?
The canonical SMILES for 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol is CC1NCC(O)C(O)C1(C)O.CCCCN1CCCCC1.
What is the InChIKey of 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol?
The InChIKey is AKDIXYGKFIEJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C7H15NO3/c1-2-3-7-10-8-5-4-6-9-10;1-4-7(2,11)6(10)5(9)3-8-4/h2-9H2,1H3;4-6,8-11H,3H2,1-2H3.
What are the key properties of 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol?
1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol has a molecular weight of 302.46 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpiperidine;2,3-dimethylpiperidine-3,4,5-triol is sourced from PubChem (CID 68620020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).