3-methyl-4-(N-phenylanilino)benzene-1,2-diol

C19H17NO2 — CID 67388163

IUPAC3-methyl-4-(N-phenylanilino)benzene-1,2-diol
SMILESCc1c(N(c2ccccc2)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C19H17NO2/c1-14-17(12-13-18(21)19(14)22)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,21-22H,1H3
InChIKeyKSDCBHLYRLDFPB-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.88
Rot. Bonds3

About 3-methyl-4-(N-phenylanilino)benzene-1,2-diol

3-methyl-4-(N-phenylanilino)benzene-1,2-diol (PubChem CID 67388163) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-4-(N-phenylanilino)benzene-1,2-diol.

Molecular Properties

Compound Name3-methyl-4-(N-phenylanilino)benzene-1,2-diol
PubChem CID67388163
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name3-methyl-4-(N-phenylanilino)benzene-1,2-diol
SMILESCc1c(N(c2ccccc2)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C19H17NO2/c1-14-17(12-13-18(21)19(14)22)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,21-22H,1H3
InChIKeyKSDCBHLYRLDFPB-UHFFFAOYSA-N
XLogP4.88
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(N-phenylanilino)benzene-1,2-diol?
The IUPAC name of 3-methyl-4-(N-phenylanilino)benzene-1,2-diol (CID 67388163) is 3-methyl-4-(N-phenylanilino)benzene-1,2-diol.
What is the SMILES notation for 3-methyl-4-(N-phenylanilino)benzene-1,2-diol?
The canonical SMILES for 3-methyl-4-(N-phenylanilino)benzene-1,2-diol is Cc1c(N(c2ccccc2)c2ccccc2)ccc(O)c1O.
What is the InChIKey of 3-methyl-4-(N-phenylanilino)benzene-1,2-diol?
The InChIKey is KSDCBHLYRLDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-17(12-13-18(21)19(14)22)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,21-22H,1H3.
What are the key properties of 3-methyl-4-(N-phenylanilino)benzene-1,2-diol?
3-methyl-4-(N-phenylanilino)benzene-1,2-diol has a molecular weight of 291.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(N-phenylanilino)benzene-1,2-diol is sourced from PubChem (CID 67388163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).