1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol

C13H21NO3 — CID 171890167

IUPAC1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(C)cc(O)cc1C
InChIInChI=1S/C13H21NO3/c1-8-6-10(15)7-9(2)12(8)13(17)11(16)4-5-14-3/h6-7,11,13-17H,4-5H2,1-3H3
InChIKeyKOZCEALFEJAJRP-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.01
Rot. Bonds5

About 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol

1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890167) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890167
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1c(C)cc(O)cc1C
InChIInChI=1S/C13H21NO3/c1-8-6-10(15)7-9(2)12(8)13(17)11(16)4-5-14-3/h6-7,11,13-17H,4-5H2,1-3H3
InChIKeyKOZCEALFEJAJRP-UHFFFAOYSA-N
XLogP1.01
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-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

1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)butane-1,2-diol
CID 171893750
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
2-amino-4-(methylamino)-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928223
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
CID 171890538
1-(4-methoxy-2,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890556
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171891107
4-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
1-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(methylamino)butane-1,2-diol
CID 171889724

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol (CID 171890167) is 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1c(C)cc(O)cc1C.
What is the InChIKey of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is KOZCEALFEJAJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-6-10(15)7-9(2)12(8)13(17)11(16)4-5-14-3/h6-7,11,13-17H,4-5H2,1-3H3.
What are the key properties of 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol?
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).