1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol

C11H17NO4 — CID 171857811

IUPAC1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C11H17NO4/c1-12-5-10(15)11(16)7-2-3-9(14)8(4-7)6-13/h2-4,10-16H,5-6H2,1H3
InChIKeyAHVQKOIXFITTOV-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.50
Rot. Bonds5

About 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol

1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol (PubChem CID 171857811) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
PubChem CID171857811
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C11H17NO4/c1-12-5-10(15)11(16)7-2-3-9(14)8(4-7)6-13/h2-4,10-16H,5-6H2,1H3
InChIKeyAHVQKOIXFITTOV-UHFFFAOYSA-N
XLogP-0.50
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)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

3-bromo-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171859840
4-[2-amino-1-hydroxy-4-(methylamino)butyl]-2-(hydroxymethyl)phenol
CID 83920807
5-[1,2-dihydroxy-3-(methylamino)propyl]-2-hydroxybenzamide
CID 171858406
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
CID 171857392
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
1-[3-(difluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857797
1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol (CID 171857811) is 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
The InChIKey is AHVQKOIXFITTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12-5-10(15)11(16)7-2-3-9(14)8(4-7)6-13/h2-4,10-16H,5-6H2,1H3.
What are the key properties of 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol?
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol has a molecular weight of 227.26 g/mol, XLogP of -0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171857811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).