1-amino-2-phenylethane-1,1,2-triol

C8H11NO3 — CID 69451369

IUPAC1-amino-2-phenylethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccccc1
InChIInChI=1S/C8H11NO3/c9-8(11,12)7(10)6-4-2-1-3-5-6/h1-5,7,10-12H,9H2
InChIKeyHIUROLHTBCJZJV-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.68
Rot. Bonds2

About 1-amino-2-phenylethane-1,1,2-triol

1-amino-2-phenylethane-1,1,2-triol (PubChem CID 69451369) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-amino-2-phenylethane-1,1,2-triol.

Molecular Properties

Compound Name1-amino-2-phenylethane-1,1,2-triol
PubChem CID69451369
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-amino-2-phenylethane-1,1,2-triol
SMILESNC(O)(O)C(O)c1ccccc1
InChIInChI=1S/C8H11NO3/c9-8(11,12)7(10)6-4-2-1-3-5-6/h1-5,7,10-12H,9H2
InChIKeyHIUROLHTBCJZJV-UHFFFAOYSA-N
XLogP-0.68
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)ethane-1,1,2-triol
CID 91092945
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
(2S,3S)-2-amino-3-hydroxy-2-methyl-3-phenylpropanamide
CID 11424108
2-amino-3-phenylbutan-2-ol
CID 68615274
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
1-(4-bromophenyl)-2-methylpropane-1,2-diol;2-methyl-1-phenylpropane-1,2-diol
CID 160734659
3,3-dimethoxy-2-methyl-1-phenylpropane-1,2-diol
CID 85272252
1,2-diphenylethane-1,2-diol
CID 159073808

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenylethane-1,1,2-triol?
The IUPAC name of 1-amino-2-phenylethane-1,1,2-triol (CID 69451369) is 1-amino-2-phenylethane-1,1,2-triol.
What is the SMILES notation for 1-amino-2-phenylethane-1,1,2-triol?
The canonical SMILES for 1-amino-2-phenylethane-1,1,2-triol is NC(O)(O)C(O)c1ccccc1.
What is the InChIKey of 1-amino-2-phenylethane-1,1,2-triol?
The InChIKey is HIUROLHTBCJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-8(11,12)7(10)6-4-2-1-3-5-6/h1-5,7,10-12H,9H2.
What are the key properties of 1-amino-2-phenylethane-1,1,2-triol?
1-amino-2-phenylethane-1,1,2-triol has a molecular weight of 169.18 g/mol, XLogP of -0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenylethane-1,1,2-triol is sourced from PubChem (CID 69451369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).