1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol

C8H11NO4 — CID 91092945

IUPAC1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2
InChIKeyWSAFLYQLLWQKFK-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.98
Rot. Bonds2

About 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol

1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol (PubChem CID 91092945) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol.

Molecular Properties

Compound Name1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
PubChem CID91092945
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccc(O)cc1
InChIInChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2
InChIKeyWSAFLYQLLWQKFK-UHFFFAOYSA-N
XLogP-0.98
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
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-phenylethane-1,1,2-triol
CID 69451369
4-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenol
CID 11021882
4-[(1S)-1,3-diaminopropyl]phenol
CID 130913331
4-[(1R)-1-amino-2-hydroxypropyl]phenol
CID 130840642
4-(4-amino-4-methylpentan-2-yl)phenol
CID 83907598
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]phenol
CID 130975039
2-hydroxy-1,2-bis(4-hydroxyphenyl)ethanone
CID 15792828
4-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 138107889
4-[(1S,2S)-2-amino-1-hydroxypropyl]phenol;hydrochloride
CID 90673533
4-[(1R)-1-aminoethyl]phenol;hydrochloride
CID 127264624
4-[1-(4-hydroxyphenyl)-2,2-dimethylpropyl]phenol
CID 15597034
4-[(1R)-1-amino-2,2-difluoroethyl]phenol
CID 130707257

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The IUPAC name of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol (CID 91092945) is 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol.
What is the SMILES notation for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The canonical SMILES for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol is NC(O)(O)C(O)c1ccc(O)cc1.
What is the InChIKey of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
The InChIKey is WSAFLYQLLWQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c9-8(12,13)7(11)5-1-3-6(10)4-2-5/h1-4,7,10-13H,9H2.
What are the key properties of 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol?
1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol has a molecular weight of 185.18 g/mol, XLogP of -0.98, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-hydroxyphenyl)ethane-1,1,2-triol is sourced from PubChem (CID 91092945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).