3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol

C11H17NO3 — CID 170827987

IUPAC3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(O)cc(C)c1C(O)C(O)CN
InChIInChI=1S/C11H17NO3/c1-6-3-8(13)4-7(2)10(6)11(15)9(14)5-12/h3-4,9,11,13-15H,5,12H2,1-2H3
InChIKeyNJKSYKIJJPHQPZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.36
Rot. Bonds3

About 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol

3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol (PubChem CID 170827987) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
PubChem CID170827987
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(O)cc(C)c1C(O)C(O)CN
InChIInChI=1S/C11H17NO3/c1-6-3-8(13)4-7(2)10(6)11(15)9(14)5-12/h3-4,9,11,13-15H,5,12H2,1-2H3
InChIKeyNJKSYKIJJPHQPZ-UHFFFAOYSA-N
XLogP0.36
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)butane-1,2-diol
CID 171893750
4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
1-(4-hydroxy-2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890167
4-[(1S)-1-amino-2,2-difluoroethyl]-3,5-dimethylphenol
CID 130682561
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171864012
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
CID 170828087
4-[(1R)-1,5-diaminopentyl]-3,5-dimethylphenol
CID 171198700
4-[(1S)-1,4-diaminobutyl]-3,5-dimethylphenol;hydrochloride
CID 171218216
3-(2-amino-1-hydroxyethyl)-4-chloro-5-methylphenol
CID 84776533
3-amino-1-(3,5-dimethyl-1H-pyrrol-2-yl)propane-1,2-diol
CID 170829345
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
3-amino-1-(2-hydroxy-4-methylphenyl)propane-1,2-diol
CID 170827678

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol (CID 170827987) is 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol is Cc1cc(O)cc(C)c1C(O)C(O)CN.
What is the InChIKey of 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol?
The InChIKey is NJKSYKIJJPHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-3-8(13)4-7(2)10(6)11(15)9(14)5-12/h3-4,9,11,13-15H,5,12H2,1-2H3.
What are the key properties of 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol?
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol is sourced from PubChem (CID 170827987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).