3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol

C14H15NO3 — CID 61319500

IUPAC3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C14H15NO3/c16-9-10-3-1-5-12(7-10)15-8-11-4-2-6-13(17)14(11)18/h1-7,15-18H,8-9H2
InChIKeyWFFJKXFDWUMSKU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.20
Rot. Bonds4

About 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol

3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (PubChem CID 61319500) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
PubChem CID61319500
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C14H15NO3/c16-9-10-3-1-5-12(7-10)15-8-11-4-2-6-13(17)14(11)18/h1-7,15-18H,8-9H2
InChIKeyWFFJKXFDWUMSKU-UHFFFAOYSA-N
XLogP2.20
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol
CID 107730994
4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 43715040
2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
2-bromo-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 63046915
3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319719
[3-(2,2-difluoroethylamino)phenyl]methanol
CID 130693904
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
CID 61319273
[3-(2,2-dimethylpropylamino)phenyl]methanol
CID 20785829
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
[3-[(2-methylquinolin-4-yl)methylamino]phenyl]methanol
CID 79233520

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (CID 61319500) is 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is OCc1cccc(NCc2cccc(O)c2O)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The InChIKey is WFFJKXFDWUMSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-9-10-3-1-5-12(7-10)15-8-11-4-2-6-13(17)14(11)18/h1-7,15-18H,8-9H2.
What are the key properties of 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol has a molecular weight of 245.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61319500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).