4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol

C20H19NO3 — CID 118988387

IUPAC4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol
SMILESCc1ccccc1NC(c1ccc(O)cc1)c1ccc(O)cc1O
InChIInChI=1S/C20H19NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,20-24H,1H3
InChIKeyGEBULVBFUQNARB-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.31
Rot. Bonds4

About 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol

4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol (PubChem CID 118988387) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol
PubChem CID118988387
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol
SMILESCc1ccccc1NC(c1ccc(O)cc1)c1ccc(O)cc1O
InChIInChI=1S/C20H19NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,20-24H,1H3
InChIKeyGEBULVBFUQNARB-UHFFFAOYSA-N
XLogP4.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol (CID 118988387) is 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol is Cc1ccccc1NC(c1ccc(O)cc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol?
The InChIKey is GEBULVBFUQNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,20-24H,1H3.
What are the key properties of 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol?
4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol has a molecular weight of 321.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(2-methylanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 118988387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).