2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol

C17H20BrNO2 — CID 63895968

IUPAC2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol
SMILESCOc1ccc(CC(O)c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-19(2)14-7-5-13(6-8-14)16(20)11-12-4-9-17(21-3)15(18)10-12/h4-10,16,20H,11H2,1-3H3
InChIKeyGDNQWVSTGROQIS-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.80
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol

2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol (PubChem CID 63895968) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol
PubChem CID63895968
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol
SMILESCOc1ccc(CC(O)c2ccc(N(C)C)cc2)cc1Br
InChIInChI=1S/C17H20BrNO2/c1-19(2)14-7-5-13(6-8-14)16(20)11-12-4-9-17(21-3)15(18)10-12/h4-10,16,20H,11H2,1-3H3
InChIKeyGDNQWVSTGROQIS-UHFFFAOYSA-N
XLogP3.80
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-iodophenyl)ethanol
CID 103216677
1-(3-bromo-4-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 65476638
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-5-methylphenyl)ethanol
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1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 3846037
2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-2-yl)ethanol
CID 63893838
2-(3-bromo-4-methoxyphenyl)-1-(2,4,6-trifluorophenyl)ethanol
CID 115779451
2-(3-bromo-4-methoxyphenyl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115779364
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
CID 11390954

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol (CID 63895968) is 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol is COc1ccc(CC(O)c2ccc(N(C)C)cc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol?
The InChIKey is GDNQWVSTGROQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-19(2)14-7-5-13(6-8-14)16(20)11-12-4-9-17(21-3)15(18)10-12/h4-10,16,20H,11H2,1-3H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol?
2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol has a molecular weight of 350.26 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-[4-(dimethylamino)phenyl]ethanol is sourced from PubChem (CID 63895968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).