4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol

C15H17NO4 — CID 103953018

IUPAC4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCOc1ccc(NCc2ccc(O)c(O)c2O)c(C)c1
InChIInChI=1S/C15H17NO4/c1-9-7-11(20-2)4-5-12(9)16-8-10-3-6-13(17)15(19)14(10)18/h3-7,16-19H,8H2,1-2H3
InChIKeyMQYOCPNIZFXEHW-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.73
Rot. Bonds4

About 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol

4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol (PubChem CID 103953018) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
PubChem CID103953018
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCOc1ccc(NCc2ccc(O)c(O)c2O)c(C)c1
InChIInChI=1S/C15H17NO4/c1-9-7-11(20-2)4-5-12(9)16-8-10-3-6-13(17)15(19)14(10)18/h3-7,16-19H,8H2,1-2H3
InChIKeyMQYOCPNIZFXEHW-UHFFFAOYSA-N
XLogP2.73
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-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

4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
2-[(4-ethoxy-2-methylanilino)methyl]-4-methoxyphenol
CID 60935381
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol
CID 103952990
4-methoxy-2-[(3-methoxy-2,4-dimethylanilino)methyl]phenol
CID 43738907
2-[(2,4-dimethoxyanilino)methyl]-6-methylphenol
CID 115904030
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
2-[(2,5-dimethylanilino)methyl]-5-methoxyphenol
CID 61267847
4-[(4-methoxy-3-methylanilino)methyl]benzene-1,2,3-triol
CID 103952978
4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952997
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952954

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol (CID 103953018) is 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol is COc1ccc(NCc2ccc(O)c(O)c2O)c(C)c1.
What is the InChIKey of 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol?
The InChIKey is MQYOCPNIZFXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9-7-11(20-2)4-5-12(9)16-8-10-3-6-13(17)15(19)14(10)18/h3-7,16-19H,8H2,1-2H3.
What are the key properties of 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol?
4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol has a molecular weight of 275.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).