3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol

C12H19NO3 — CID 66175463

IUPAC3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol
SMILESCc1ccc(O)c(C(C)NCC(O)CO)c1
InChIInChI=1S/C12H19NO3/c1-8-3-4-12(16)11(5-8)9(2)13-6-10(15)7-14/h3-5,9-10,13-16H,6-7H2,1-2H3
InChIKeyIZYOABPCRMXFSA-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.70
Rot. Bonds5

About 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol

3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol (PubChem CID 66175463) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol
PubChem CID66175463
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol
SMILESCc1ccc(O)c(C(C)NCC(O)CO)c1
InChIInChI=1S/C12H19NO3/c1-8-3-4-12(16)11(5-8)9(2)13-6-10(15)7-14/h3-5,9-10,13-16H,6-7H2,1-2H3
InChIKeyIZYOABPCRMXFSA-UHFFFAOYSA-N
XLogP0.70
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-methoxypropylamino)ethyl]-4-methylphenol
CID 102696431
2-[1-(2,3-dimethoxypropylamino)ethyl]-4-methylphenol
CID 104584185
2-[1-[[2-(dimethylamino)-4-methylpentyl]amino]ethyl]-4-methylphenol
CID 43504787
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
4-methyl-2-[1-[(1-methylsulfanylcyclopropyl)methylamino]ethyl]phenol
CID 107270122
2-[1-[[2-(dimethylamino)-2-methylpropyl]amino]ethyl]-4-methylphenol
CID 43504729
2-[1-(2-ethoxyethylamino)ethyl]-4-methylphenol
CID 43590909
4-methyl-2-[1-[(1-methylcyclobutyl)methylamino]ethyl]phenol
CID 104583343
4-methyl-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]phenol
CID 104581681
3-[1-(2-fluorophenyl)ethylamino]propane-1,2-diol
CID 60632523
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol?
The IUPAC name of 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol (CID 66175463) is 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol is Cc1ccc(O)c(C(C)NCC(O)CO)c1.
What is the InChIKey of 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol?
The InChIKey is IZYOABPCRMXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-3-4-12(16)11(5-8)9(2)13-6-10(15)7-14/h3-5,9-10,13-16H,6-7H2,1-2H3.
What are the key properties of 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol?
3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-5-methylphenyl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 66175463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).