1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol

C11H15BrO4 — CID 175796351

IUPAC1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(C(C)(O)Br)cc(OC)c1OC
InChIInChI=1S/C11H15BrO4/c1-11(12,13)7-5-8(14-2)10(16-4)9(6-7)15-3/h5-6,13H,1-4H3
InChIKeyFCJPWUXKTMNAIN-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.27
Rot. Bonds4

About 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol

1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol (PubChem CID 175796351) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol.

Molecular Properties

Compound Name1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
PubChem CID175796351
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol
SMILESCOc1cc(C(C)(O)Br)cc(OC)c1OC
InChIInChI=1S/C11H15BrO4/c1-11(12,13)7-5-8(14-2)10(16-4)9(6-7)15-3/h5-6,13H,1-4H3
InChIKeyFCJPWUXKTMNAIN-UHFFFAOYSA-N
XLogP2.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4-tetramethyl-3-(3,4,5-trimethoxyphenyl)pentan-3-ol
CID 23270185
1-amino-2-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 71778100
2-(3,4-dimethoxy-5-methylphenyl)propan-2-ol
CID 117300512
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
2-(2,3,5,6-tetramethoxyphenyl)propan-2-ol
CID 165348100
2,3-dimethyl-1,4-bis(3,4,5-trimethoxyphenyl)butane-2,3-diol
CID 10939314
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
5-(2-hydroxypropan-2-yl)-2,3-dimethoxybenzoic acid
CID 117352931
methyl-(3,4,5-trimethoxyphenyl)borinic acid
CID 142167144
1-bromo-5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzene
CID 84714628
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol?
The IUPAC name of 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol (CID 175796351) is 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol.
What is the SMILES notation for 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol?
The canonical SMILES for 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol is COc1cc(C(C)(O)Br)cc(OC)c1OC.
What is the InChIKey of 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol?
The InChIKey is FCJPWUXKTMNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-11(12,13)7-5-8(14-2)10(16-4)9(6-7)15-3/h5-6,13H,1-4H3.
What are the key properties of 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol?
1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol has a molecular weight of 291.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(3,4,5-trimethoxyphenyl)ethanol is sourced from PubChem (CID 175796351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).