3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol

C11H18N2O2 — CID 170828087

IUPAC3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CN)cc(C)c1N
InChIInChI=1S/C11H18N2O2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5,12-13H2,1-2H3
InChIKeyCWSHKRIXFLEJKV-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.24
Rot. Bonds3

About 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol

3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol (PubChem CID 170828087) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
PubChem CID170828087
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol
SMILESCc1cc(C(O)C(O)CN)cc(C)c1N
InChIInChI=1S/C11H18N2O2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5,12-13H2,1-2H3
InChIKeyCWSHKRIXFLEJKV-UHFFFAOYSA-N
XLogP0.24
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3,4-diamino-5-methylphenyl)propane-1,2,3-triol
CID 170817836
5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylic acid
CID 170828477
3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
CID 170829300
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
3-amino-1-(2-amino-4-methylphenyl)propane-1,2-diol
CID 170827782
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol (CID 170828087) is 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol is Cc1cc(C(O)C(O)CN)cc(C)c1N.
What is the InChIKey of 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol?
The InChIKey is CWSHKRIXFLEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-6-3-8(4-7(2)10(6)13)11(15)9(14)5-12/h3-4,9,11,14-15H,5,12-13H2,1-2H3.
What are the key properties of 3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol?
3-amino-1-(4-amino-3,5-dimethylphenyl)propane-1,2-diol has a molecular weight of 210.28 g/mol, XLogP of 0.24, 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-amino-3,5-dimethylphenyl)propane-1,2-diol is sourced from PubChem (CID 170828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).