[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol

C13H18BrNO2 — CID 114062328

IUPAC[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
SMILESOCc1ccc(N2CCCC(CO)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c14-12-6-10(8-16)3-4-13(12)15-5-1-2-11(7-15)9-17/h3-4,6,11,16-17H,1-2,5,7-9H2
InChIKeyNFBIEUJYJPISIO-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.15
Rot. Bonds3

About [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol

[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol (PubChem CID 114062328) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
PubChem CID114062328
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
SMILESOCc1ccc(N2CCCC(CO)C2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c14-12-6-10(8-16)3-4-13(12)15-5-1-2-11(7-15)9-17/h3-4,6,11,16-17H,1-2,5,7-9H2
InChIKeyNFBIEUJYJPISIO-UHFFFAOYSA-N
XLogP2.15
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-bromo-2-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114061366
[1-[2-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626287
1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 114062586
[4-(3-ethylpiperidin-1-yl)-3-fluorophenyl]methanol
CID 43584730
[3-bromo-4-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
CID 114237375
1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626299
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227
1-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114062558
[1-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperidin-3-yl]methanol
CID 62120166
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168

Frequently Asked Questions

What is the IUPAC name of [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol (CID 114062328) is [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol is OCc1ccc(N2CCCC(CO)C2)c(Br)c1.
What is the InChIKey of [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol?
The InChIKey is NFBIEUJYJPISIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-12-6-10(8-16)3-4-13(12)15-5-1-2-11(7-15)9-17/h3-4,6,11,16-17H,1-2,5,7-9H2.
What are the key properties of [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol?
[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol has a molecular weight of 300.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol is sourced from PubChem (CID 114062328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).