1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol

C9H18BrNO2 — CID 112561820

IUPAC1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CC(O)CBr)CC1
InChIInChI=1S/C9H18BrNO2/c1-9(13)2-4-11(5-3-9)7-8(12)6-10/h8,12-13H,2-7H2,1H3
InChIKeyVLYSAMYSPVGJLX-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.59
Rot. Bonds3

About 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol

1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol (PubChem CID 112561820) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol
PubChem CID112561820
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CC(O)CBr)CC1
InChIInChI=1S/C9H18BrNO2/c1-9(13)2-4-11(5-3-9)7-8(12)6-10/h8,12-13H,2-7H2,1H3
InChIKeyVLYSAMYSPVGJLX-UHFFFAOYSA-N
XLogP0.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethyl-2-hydroxybutyl)piperidin-4-ol
CID 75447211
1-(2-Hydroxy-2-methylpropyl)piperidin-4-ol
CID 60886320
1-(3-Bromopropyl)-4-methylpiperidin-4-ol
CID 81103590
(2R)-3-(4-hydroxy-4-methylpiperidin-1-yl)propane-1,2-diol
CID 88981541
4-Hydroxy-4-methyl-1-piperidineethanol
CID 89582176
1-(1-Bromopropyl)-4-methylpiperidin-4-ol
CID 139391200
1-[2-(3-Ethylpentan-3-yloxy)ethyl]piperidin-4-ol
CID 145553852
1-(3-Bromo-2-methylpropyl)piperidin-3-ol
CID 64996035
1-(3-Bromo-2-methylpropyl)piperidin-4-ol
CID 64996089
1-[2-(Bromomethyl)-2-ethylbutyl]piperidin-4-ol
CID 64998754
1-[2-(Bromomethyl)butyl]piperidin-4-ol
CID 65000535
1-(3-Bromo-2,2-dimethylpropyl)piperidin-4-ol
CID 65000596

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol (CID 112561820) is 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol is CC1(O)CCN(CC(O)CBr)CC1.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol?
The InChIKey is VLYSAMYSPVGJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(13)2-4-11(5-3-9)7-8(12)6-10/h8,12-13H,2-7H2,1H3.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol?
1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol has a molecular weight of 252.15 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxypropyl)-4-methylpiperidin-4-ol is sourced from PubChem (CID 112561820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).