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

C22H35BrO2 — CID 91382169

IUPAC(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
SMILESCC.CC.CC.Cc1cc([C@@H](O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO2.3C2H6/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13;3*1-2/h2-9,15,18H,10-11H2,1H3;3*1-2H3/t15-;;;/m0.../s1
InChIKeyOGUJSPHAJFOZAB-CFZZCFLMSA-N
MW411.42 g/mol
LogP7.08
Rot. Bonds5

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

(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane (PubChem CID 91382169) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane.

Molecular Properties

Compound Name(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
PubChem CID91382169
Molecular FormulaC22H35BrO2
Molecular Weight411.42 g/mol
Exact Mass410.18
IUPAC Name(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
SMILESCC.CC.CC.Cc1cc([C@@H](O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO2.3C2H6/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13;3*1-2/h2-9,15,18H,10-11H2,1H3;3*1-2H3/t15-;;;/m0.../s1
InChIKeyOGUJSPHAJFOZAB-CFZZCFLMSA-N
XLogP7.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 57.08
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
CID 59964196
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;ethane?
The IUPAC name of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane (CID 91382169) is (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane.
What is the SMILES notation for (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane?
The canonical SMILES for (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane is CC.CC.CC.Cc1cc([C@@H](O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane?
The InChIKey is OGUJSPHAJFOZAB-CFZZCFLMSA-N. The full InChI is InChI=1S/C16H17BrO2.3C2H6/c1-12-9-14(15(18)10-17)7-8-16(12)19-11-13-5-3-2-4-6-13;3*1-2/h2-9,15,18H,10-11H2,1H3;3*1-2H3/t15-;;;/m0.../s1.
What are the key properties of (1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane?
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane has a molecular weight of 411.42 g/mol, XLogP of 7.08, 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;ethane is sourced from PubChem (CID 91382169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).