4-[(3-methylphenyl)methylamino]benzene-1,3-diol

C14H15NO2 — CID 69011767

IUPAC4-[(3-methylphenyl)methylamino]benzene-1,3-diol
SMILESCc1cccc(CNc2ccc(O)cc2O)c1
InChIInChI=1S/C14H15NO2/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16)8-14(13)17/h2-8,15-17H,9H2,1H3
InChIKeyKGWBNVLXMQCYSD-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.02
Rot. Bonds3

About 4-[(3-methylphenyl)methylamino]benzene-1,3-diol

4-[(3-methylphenyl)methylamino]benzene-1,3-diol (PubChem CID 69011767) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylamino]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylamino]benzene-1,3-diol
PubChem CID69011767
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-[(3-methylphenyl)methylamino]benzene-1,3-diol
SMILESCc1cccc(CNc2ccc(O)cc2O)c1
InChIInChI=1S/C14H15NO2/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16)8-14(13)17/h2-8,15-17H,9H2,1H3
InChIKeyKGWBNVLXMQCYSD-UHFFFAOYSA-N
XLogP3.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-methylphenyl)methylamino]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylamino]benzene-1,3-diol?
The IUPAC name of 4-[(3-methylphenyl)methylamino]benzene-1,3-diol (CID 69011767) is 4-[(3-methylphenyl)methylamino]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-methylphenyl)methylamino]benzene-1,3-diol?
The canonical SMILES for 4-[(3-methylphenyl)methylamino]benzene-1,3-diol is Cc1cccc(CNc2ccc(O)cc2O)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylamino]benzene-1,3-diol?
The InChIKey is KGWBNVLXMQCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16)8-14(13)17/h2-8,15-17H,9H2,1H3.
What are the key properties of 4-[(3-methylphenyl)methylamino]benzene-1,3-diol?
4-[(3-methylphenyl)methylamino]benzene-1,3-diol has a molecular weight of 229.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylamino]benzene-1,3-diol is sourced from PubChem (CID 69011767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).