(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol

C16H17BrO2 — CID 59964196

IUPAC(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
SMILESCc1cc([C@@H](O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO2/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13/h2-9,15,18H,10-11H2,1H3/t15-/m0/s1
InChIKeyKQBMXFWUBXLKPF-HNNXBMFYSA-N
MW321.21 g/mol
LogP4.00
Rot. Bonds5

About (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol

(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol (PubChem CID 59964196) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
PubChem CID59964196
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
SMILESCc1cc([C@@H](O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO2/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13/h2-9,15,18H,10-11H2,1H3/t15-/m0/s1
InChIKeyKQBMXFWUBXLKPF-HNNXBMFYSA-N
XLogP4.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
2,2-dichloro-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 164893082
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-methyl-4-[(2-methylphenyl)methoxy]phenyl]-phenylmethanol
CID 141427113
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042
3-cyclopropyl-3-(3-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 117495361
(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392
(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11335515
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145

Frequently Asked Questions

What is the IUPAC name of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol (CID 59964196) is (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol is Cc1cc([C@@H](O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
The InChIKey is KQBMXFWUBXLKPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13/h2-9,15,18H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol?
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol has a molecular weight of 321.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 59964196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).