3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol

C9H12BrNO3 — CID 170829314

IUPAC3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(O)ccc1Br
InChIInChI=1S/C9H12BrNO3/c10-7-2-1-5(12)3-6(7)9(14)8(13)4-11/h1-3,8-9,12-14H,4,11H2
InChIKeyWNUJBDJTGVEWEF-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.51
Rot. Bonds3

About 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol

3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol (PubChem CID 170829314) has the molecular formula C9H12BrNO3 and a molecular weight of 262.10 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol
PubChem CID170829314
Molecular FormulaC9H12BrNO3
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(O)ccc1Br
InChIInChI=1S/C9H12BrNO3/c10-7-2-1-5(12)3-6(7)9(14)8(13)4-11/h1-3,8-9,12-14H,4,11H2
InChIKeyWNUJBDJTGVEWEF-UHFFFAOYSA-N
XLogP0.51
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831363
(1R)-1-(2-bromo-5-hydroxyphenyl)ethane-1,2-diol
CID 130649535
ethyl 3-(2-bromo-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171867406
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
3-amino-1-(2-bromo-5-hydroxy-4-methoxyphenyl)propane-1,2-diol
CID 170829323
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
CID 171223095
3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
CID 130988997
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
2-[(1R)-2-amino-1-hydroxyethyl]benzene-1,4-diol
CID 54487924
3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol (CID 170829314) is 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol is NCC(O)C(O)c1cc(O)ccc1Br.
What is the InChIKey of 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol?
The InChIKey is WNUJBDJTGVEWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3/c10-7-2-1-5(12)3-6(7)9(14)8(13)4-11/h1-3,8-9,12-14H,4,11H2.
What are the key properties of 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol?
3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol has a molecular weight of 262.10 g/mol, XLogP of 0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-5-hydroxyphenyl)propane-1,2-diol is sourced from PubChem (CID 170829314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).