1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol

C9H13NO4 — CID 170817629

IUPAC1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
SMILESNc1ccc(C(O)C(O)CO)cc1O
InChIInChI=1S/C9H13NO4/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,11-14H,4,10H2
InChIKeyCFODMFAUVLPJCN-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.64
Rot. Bonds3

About 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol

1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol (PubChem CID 170817629) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
PubChem CID170817629
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
SMILESNc1ccc(C(O)C(O)CO)cc1O
InChIInChI=1S/C9H13NO4/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,11-14H,4,10H2
InChIKeyCFODMFAUVLPJCN-UHFFFAOYSA-N
XLogP-0.64
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
1-(3,4-diaminophenyl)ethane-1,2-diol
CID 91166316
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol (CID 170817629) is 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol is Nc1ccc(C(O)C(O)CO)cc1O.
What is the InChIKey of 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol?
The InChIKey is CFODMFAUVLPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c10-6-2-1-5(3-7(6)12)9(14)8(13)4-11/h1-3,8-9,11-14H,4,10H2.
What are the key properties of 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol?
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol has a molecular weight of 199.21 g/mol, XLogP of -0.64, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol is sourced from PubChem (CID 170817629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).