3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol

C10H14BrNO4 — CID 170829323

IUPAC3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol
SMILESCOc1cc(Br)c(C(O)C(O)CN)cc1O
InChIInChI=1S/C10H14BrNO4/c1-16-9-3-6(11)5(2-7(9)13)10(15)8(14)4-12/h2-3,8,10,13-15H,4,12H2,1H3
InChIKeyBSSWJJLOESLBFG-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.52
Rot. Bonds4

About 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol

3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol (PubChem CID 170829323) has the molecular formula C10H14BrNO4 and a molecular weight of 292.13 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol
PubChem CID170829323
Molecular FormulaC10H14BrNO4
Molecular Weight292.13 g/mol
Exact Mass291.01
IUPAC Name3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol
SMILESCOc1cc(Br)c(C(O)C(O)CN)cc1O
InChIInChI=1S/C10H14BrNO4/c1-16-9-3-6(11)5(2-7(9)13)10(15)8(14)4-12/h2-3,8,10,13-15H,4,12H2,1H3
InChIKeyBSSWJJLOESLBFG-UHFFFAOYSA-N
XLogP0.52
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-1-(2-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827970
benzyl N-[3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857238
4-[(1R)-1,2-diaminoethyl]-2-methoxy-5-methylphenol
CID 55269768
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
4-(1,2-diaminoethyl)-5-fluoro-2-methoxyphenol
CID 77131047
5-(1-aminopropan-2-yl)-4-chloro-2-methoxyphenol
CID 105426015
2-amino-1-(2-bromo-4-chloro-5-methoxyphenyl)ethanol
CID 84811979
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol (CID 170829323) is 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol is COc1cc(Br)c(C(O)C(O)CN)cc1O.
What is the InChIKey of 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol?
The InChIKey is BSSWJJLOESLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4/c1-16-9-3-6(11)5(2-7(9)13)10(15)8(14)4-12/h2-3,8,10,13-15H,4,12H2,1H3.
What are the key properties of 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol?
3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol has a molecular weight of 292.13 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170829323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).