3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol

C12H17BrClNO2 — CID 103377032

IUPAC3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol
SMILESCC(O)C(C)OC(CN)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClNO2/c1-7(16)8(2)17-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,7-8,12,16H,6,15H2,1-2H3
InChIKeyZXAUMTAZAWSWBP-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol

3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol (PubChem CID 103377032) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol.

Molecular Properties

Compound Name3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol
PubChem CID103377032
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Name3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol
SMILESCC(O)C(C)OC(CN)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClNO2/c1-7(16)8(2)17-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,7-8,12,16H,6,15H2,1-2H3
InChIKeyZXAUMTAZAWSWBP-UHFFFAOYSA-N
XLogP2.89
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
(1S,2R)-1-amino-1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267803
ethyl 2-amino-2-(3-bromo-4-chlorophenyl)acetate
CID 83229955
methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
CID 83230986
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
CID 83231027
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
3-amino-1-(3-bromo-4-chlorophenyl)-2-(2-methoxyphenyl)propan-1-ol
CID 107994881
(3-bromo-4-chlorophenyl)-(4-butan-2-ylphenyl)methanol
CID 107991127
1-(3-bromo-4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 83240387

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol?
The IUPAC name of 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol (CID 103377032) is 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol.
What is the SMILES notation for 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol?
The canonical SMILES for 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol is CC(O)C(C)OC(CN)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol?
The InChIKey is ZXAUMTAZAWSWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO2/c1-7(16)8(2)17-12(6-15)9-3-4-11(14)10(13)5-9/h3-5,7-8,12,16H,6,15H2,1-2H3.
What are the key properties of 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol?
3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol has a molecular weight of 322.63 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-bromo-4-chlorophenyl)ethoxy]butan-2-ol is sourced from PubChem (CID 103377032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).