1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol

C13H20BrNO3 — CID 113467856

IUPAC1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
SMILESCOCCN(CCO)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-10(17)11-3-4-13(12(14)9-11)15(5-7-16)6-8-18-2/h3-4,9-10,16-17H,5-8H2,1-2H3
InChIKeyIFWAACXKSJYJEM-UHFFFAOYSA-N
MW318.21 g/mol
LogP1.95
Rot. Bonds7

About 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol

1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol (PubChem CID 113467856) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
PubChem CID113467856
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
SMILESCOCCN(CCO)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-10(17)11-3-4-13(12(14)9-11)15(5-7-16)6-8-18-2/h3-4,9-10,16-17H,5-8H2,1-2H3
InChIKeyIFWAACXKSJYJEM-UHFFFAOYSA-N
XLogP1.95
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
(1R)-1-[4-[bis(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 63371146
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[3-chloro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 62910072
(1S)-1-[3-fluoro-4-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]ethanol
CID 78940410
2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol (CID 113467856) is 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol is COCCN(CCO)c1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol?
The InChIKey is IFWAACXKSJYJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-10(17)11-3-4-13(12(14)9-11)15(5-7-16)6-8-18-2/h3-4,9-10,16-17H,5-8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol?
1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol has a molecular weight of 318.21 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol is sourced from PubChem (CID 113467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).