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

C10H14BrNO4 — CID 167477101

IUPAC1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCOc1cc(CC(N)(O)O)c(OC)cc1Br
InChIInChI=1S/C10H14BrNO4/c1-15-8-4-7(11)9(16-2)3-6(8)5-10(12,13)14/h3-4,13-14H,5,12H2,1-2H3
InChIKeyYOMXAGOJMZTUPF-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.61
Rot. Bonds4

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

1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol (PubChem CID 167477101) has the molecular formula C10H14BrNO4 and a molecular weight of 292.13 g/mol. Its IUPAC name is 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
PubChem CID167477101
Molecular FormulaC10H14BrNO4
Molecular Weight292.13 g/mol
Exact Mass291.01
IUPAC Name1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCOc1cc(CC(N)(O)O)c(OC)cc1Br
InChIInChI=1S/C10H14BrNO4/c1-15-8-4-7(11)9(16-2)3-6(8)5-10(12,13)14/h3-4,13-14H,5,12H2,1-2H3
InChIKeyYOMXAGOJMZTUPF-UHFFFAOYSA-N
XLogP0.61
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534528
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
CID 171534496
1-(4-bromo-2-fluoro-5-methoxyphenyl)-2-methylpropan-2-amine
CID 84810981
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534627
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
(4,5-dibromo-2-methoxyphenyl)methanol
CID 118601977
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]butan-2-ol
CID 103706018

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol?
The IUPAC name of 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol (CID 167477101) is 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol.
What is the SMILES notation for 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol?
The canonical SMILES for 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol is COc1cc(CC(N)(O)O)c(OC)cc1Br.
What is the InChIKey of 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol?
The InChIKey is YOMXAGOJMZTUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4/c1-15-8-4-7(11)9(16-2)3-6(8)5-10(12,13)14/h3-4,13-14H,5,12H2,1-2H3.
What are the key properties of 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol?
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol has a molecular weight of 292.13 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol is sourced from PubChem (CID 167477101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).