1-(2-amino-4-methylphenyl)butane-1,2,4-triol

C11H17NO3 — CID 171872034

IUPAC1-(2-amino-4-methylphenyl)butane-1,2,4-triol
SMILESCc1ccc(C(O)C(O)CCO)c(N)c1
InChIInChI=1S/C11H17NO3/c1-7-2-3-8(9(12)6-7)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5,12H2,1H3
InChIKeyYKLVAQSGSIBAOR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.35
Rot. Bonds4

About 1-(2-amino-4-methylphenyl)butane-1,2,4-triol

1-(2-amino-4-methylphenyl)butane-1,2,4-triol (PubChem CID 171872034) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)butane-1,2,4-triol
PubChem CID171872034
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-(2-amino-4-methylphenyl)butane-1,2,4-triol
SMILESCc1ccc(C(O)C(O)CCO)c(N)c1
InChIInChI=1S/C11H17NO3/c1-7-2-3-8(9(12)6-7)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5,12H2,1H3
InChIKeyYKLVAQSGSIBAOR-UHFFFAOYSA-N
XLogP0.35
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-methylphenyl)butane-1,2,4-triol 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-amino-1-(2-amino-4-methylphenyl)propane-1,2-diol
CID 170827782
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
1-(5,6-diamino-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872435
1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
CID 171872717
1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
CID 171872317
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853
1-(2-amino-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 105447479
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
1-(6-methoxy-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872418
1-(2-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893574
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
ethane;5-methyl-2-propan-2-ylaniline
CID 142850696

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-amino-4-methylphenyl)butane-1,2,4-triol (CID 171872034) is 1-(2-amino-4-methylphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-amino-4-methylphenyl)butane-1,2,4-triol is Cc1ccc(C(O)C(O)CCO)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)butane-1,2,4-triol?
The InChIKey is YKLVAQSGSIBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7-2-3-8(9(12)6-7)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5,12H2,1H3.
What are the key properties of 1-(2-amino-4-methylphenyl)butane-1,2,4-triol?
1-(2-amino-4-methylphenyl)butane-1,2,4-triol has a molecular weight of 211.26 g/mol, XLogP of 0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).