2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol

C12H18BrNO4 — CID 83943810

IUPAC2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(Br)c(C(O)C(N)CCO)cc1OC
InChIInChI=1S/C12H18BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3
InChIKeyFQHANCUIPVAQFE-UHFFFAOYSA-N
MW320.18 g/mol
LogP1.21
Rot. Bonds6

About 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol

2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol (PubChem CID 83943810) has the molecular formula C12H18BrNO4 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
PubChem CID83943810
Molecular FormulaC12H18BrNO4
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
SMILESCOc1cc(Br)c(C(O)C(N)CCO)cc1OC
InChIInChI=1S/C12H18BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3
InChIKeyFQHANCUIPVAQFE-UHFFFAOYSA-N
XLogP1.21
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
CID 83943166
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
CID 62720028
4-amino-3-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 66092622
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
2,4-diamino-1-(2-chloro-4,5-dimethoxyphenyl)butan-1-ol
CID 83943587
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol?
The IUPAC name of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol (CID 83943810) is 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol.
What is the SMILES notation for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol?
The canonical SMILES for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol is COc1cc(Br)c(C(O)C(N)CCO)cc1OC.
What is the InChIKey of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol?
The InChIKey is FQHANCUIPVAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)12(16)9(14)3-4-15/h5-6,9,12,15-16H,3-4,14H2,1-2H3.
What are the key properties of 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol?
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol has a molecular weight of 320.18 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 83943810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).