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

C9H18BrNO2 — CID 114681046

IUPAC1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
SMILESCC1CN(CC(O)CBr)CCC1O
InChIInChI=1S/C9H18BrNO2/c1-7-5-11(3-2-9(7)13)6-8(12)4-10/h7-9,12-13H,2-6H2,1H3
InChIKeyQBEPQUOTTXDCSR-UHFFFAOYSA-N
MW252.15 g/mol
LogP0.44
Rot. Bonds3

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

1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol (PubChem CID 114681046) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
PubChem CID114681046
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
SMILESCC1CN(CC(O)CBr)CCC1O
InChIInChI=1S/C9H18BrNO2/c1-7-5-11(3-2-9(7)13)6-8(12)4-10/h7-9,12-13H,2-6H2,1H3
InChIKeyQBEPQUOTTXDCSR-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
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-(3-Fluoro-2-hydroxypropyl)-3-methylpiperidin-4-ol
CID 130834491
3-Methyl-1-(3-methylpiperidin-1-yl)butan-2-ol
CID 80447759
1,3-Dimethylpiperidin-4-ol;methanol
CID 91104408
1-(2-Methoxyethyl)-3-methylpiperidin-4-ol
CID 114502388
3-(3-Methylpiperidin-1-yl)propane-1,2-diol
CID 115569675
Rel-(3R,4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-ol
CID 129445729
3-[[2-Hydroxyethyl(methyl)amino]methyl]-1-methylpiperidin-4-ol
CID 164149322
(4R)-1-(2-methoxyethyl)-3-methylpiperidin-4-ol
CID 167180075
1-(3-Bromo-2-hydroxypropyl)-2,2,6,6-tetramethylpiperidin-4-ol
CID 10108475
1-(3-Methylpiperidin-1-yl)butan-2-ol
CID 60886126
1-(3,5-Dimethylpiperidin-1-yl)butan-2-ol
CID 60886520
1-(3-Bromo-2-methylpropyl)piperidin-3-ol
CID 64996035

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol?
The IUPAC name of 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol (CID 114681046) is 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol?
The canonical SMILES for 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol is CC1CN(CC(O)CBr)CCC1O.
What is the InChIKey of 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol?
The InChIKey is QBEPQUOTTXDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-7-5-11(3-2-9(7)13)6-8(12)4-10/h7-9,12-13H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol?
1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol has a molecular weight of 252.15 g/mol, XLogP of 0.44, 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)-3-methylpiperidin-4-ol is sourced from PubChem (CID 114681046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).