2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

C16H17BrO3 — CID 72834291

IUPAC2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESOCc1cc(C(O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO3/c17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2
InChIKeyBXIDFBGAMIULGD-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.19
Rot. Bonds6

About 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol

2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (PubChem CID 72834291) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.

Molecular Properties

Compound Name2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
PubChem CID72834291
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
SMILESOCc1cc(C(O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO3/c17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2
InChIKeyBXIDFBGAMIULGD-UHFFFAOYSA-N
XLogP3.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.19
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

(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
2-bromo-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxyphenyl]ethanol
CID 76807098
1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
CID 11640220
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
(1R)-2-amino-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 68939021
(1R)-2-bromo-1-(4-fluoro-2-phenylmethoxyphenyl)ethanol
CID 138485730
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The IUPAC name of 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol (CID 72834291) is 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol.
What is the SMILES notation for 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The canonical SMILES for 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is OCc1cc(C(O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
The InChIKey is BXIDFBGAMIULGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c17-9-15(19)13-6-7-16(14(8-13)10-18)20-11-12-4-2-1-3-5-12/h1-8,15,18-19H,9-11H2.
What are the key properties of 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol?
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol has a molecular weight of 337.21 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol is sourced from PubChem (CID 72834291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).