2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol

C17H20BrNO4 — CID 46307322

IUPAC2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(Br)c(C(O)COc2ccc(C)cc2N)cc1OC
InChIInChI=1S/C17H20BrNO4/c1-10-4-5-15(13(19)6-10)23-9-14(20)11-7-16(21-2)17(22-3)8-12(11)18/h4-8,14,20H,9,19H2,1-3H3
InChIKeyXXRQQHISICNCJS-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.47
Rot. Bonds6

About 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol

2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol (PubChem CID 46307322) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol
PubChem CID46307322
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(Br)c(C(O)COc2ccc(C)cc2N)cc1OC
InChIInChI=1S/C17H20BrNO4/c1-10-4-5-15(13(19)6-10)23-9-14(20)11-7-16(21-2)17(22-3)8-12(11)18/h4-8,14,20H,9,19H2,1-3H3
InChIKeyXXRQQHISICNCJS-UHFFFAOYSA-N
XLogP3.47
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 62265588
2-(2,2-difluoroethoxy)-5-methylaniline
CID 19622888
1-(2-bromo-4,5-dimethoxyphenyl)-2-(3-methylphenyl)ethanol
CID 62389072
2-(2-aminophenoxy)-1-(2,5-dimethoxy-4-methylphenyl)ethanol
CID 46307253
1-(4-fluorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 109414138
(2-bromo-4,5-dimethoxyphenyl)-(3,5-dimethylphenyl)methanol
CID 61088323
2-(2-bromo-4-methylphenoxy)-4,5-dimethoxyaniline
CID 83008306
(2R)-3-(2-methoxy-4-methylphenoxy)propane-1,2-diol
CID 58551347
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 61087578
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol?
The IUPAC name of 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol (CID 46307322) is 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol is COc1cc(Br)c(C(O)COc2ccc(C)cc2N)cc1OC.
What is the InChIKey of 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol?
The InChIKey is XXRQQHISICNCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-10-4-5-15(13(19)6-10)23-9-14(20)11-7-16(21-2)17(22-3)8-12(11)18/h4-8,14,20H,9,19H2,1-3H3.
What are the key properties of 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol?
2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol has a molecular weight of 382.25 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenoxy)-1-(2-bromo-4,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 46307322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).