4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol

C14H15NO3 — CID 43715040

IUPAC4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1cccc(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H15NO3/c16-9-11-2-1-3-12(6-11)15-8-10-4-5-13(17)14(18)7-10/h1-7,15-18H,8-9H2
InChIKeyQNBFMJGBWZCCRX-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.20
Rot. Bonds4

About 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol

4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (PubChem CID 43715040) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
PubChem CID43715040
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1cccc(NCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C14H15NO3/c16-9-11-2-1-3-12(6-11)15-8-10-4-5-13(17)14(18)7-10/h1-7,15-18H,8-9H2
InChIKeyQNBFMJGBWZCCRX-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol 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

2-bromo-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 63046915
3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61319500
2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427
[3-[(3-bromo-4-chlorophenyl)methylamino]phenyl]methanol
CID 83235833
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
[3-(2,2-difluoroethylamino)phenyl]methanol
CID 130693904
[3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]phenyl]methanol
CID 62096158
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (CID 43715040) is 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is OCc1cccc(NCc2ccc(O)c(O)c2)c1.
What is the InChIKey of 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The InChIKey is QNBFMJGBWZCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-9-11-2-1-3-12(6-11)15-8-10-4-5-13(17)14(18)7-10/h1-7,15-18H,8-9H2.
What are the key properties of 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
4-[[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 4-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 43715040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).