1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol

C10H16N2O3 — CID 170817836

IUPAC1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
SMILESCc1cc(C(O)C(O)CO)cc(N)c1N
InChIInChI=1S/C10H16N2O3/c1-5-2-6(3-7(11)9(5)12)10(15)8(14)4-13/h2-3,8,10,13-15H,4,11-12H2,1H3
InChIKeyQGXPAGNCOQOKEQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.45
Rot. Bonds3

About 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol

1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol (PubChem CID 170817836) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
PubChem CID170817836
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
SMILESCc1cc(C(O)C(O)CO)cc(N)c1N
InChIInChI=1S/C10H16N2O3/c1-5-2-6(3-7(11)9(5)12)10(15)8(14)4-13/h2-3,8,10,13-15H,4,11-12H2,1H3
InChIKeyQGXPAGNCOQOKEQ-UHFFFAOYSA-N
XLogP-0.45
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
4-(4-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899224
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
5-butan-2-yl-3-methylbenzene-1,2-diamine
CID 163588283
1-(3-amino-4-methoxyphenyl)propane-1,2,3-triol
CID 170817978
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
1-(3-hydroxy-5-methylphenyl)propane-1,2,3-triol
CID 170817493
1-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
CID 170817875
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol?
The IUPAC name of 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol (CID 170817836) is 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol is Cc1cc(C(O)C(O)CO)cc(N)c1N.
What is the InChIKey of 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol?
The InChIKey is QGXPAGNCOQOKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-5-2-6(3-7(11)9(5)12)10(15)8(14)4-13/h2-3,8,10,13-15H,4,11-12H2,1H3.
What are the key properties of 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol?
1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol has a molecular weight of 212.25 g/mol, XLogP of -0.45, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol is sourced from PubChem (CID 170817836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).