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

C14H15NO3 — CID 61318684

IUPAC3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1ccccc1NCc1cccc(O)c1O
InChIInChI=1S/C14H15NO3/c16-9-11-4-1-2-6-12(11)15-8-10-5-3-7-13(17)14(10)18/h1-7,15-18H,8-9H2
InChIKeyUDHKJGFQTLZQFN-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.20
Rot. Bonds4

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

3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (PubChem CID 61318684) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
PubChem CID61318684
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
SMILESOCc1ccccc1NCc1cccc(O)c1O
InChIInChI=1S/C14H15NO3/c16-9-11-4-1-2-6-12(11)15-8-10-5-3-7-13(17)14(10)18/h1-7,15-18H,8-9H2
InChIKeyUDHKJGFQTLZQFN-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

2-[[2-(hydroxymethyl)anilino]methyl]phenol
CID 43743175
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 61319910
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 103953912
[2-[(2,6-dichlorophenyl)methylamino]phenyl]methanol
CID 43229623
3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol
CID 61317236
3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
CID 61320323
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
[2-[(2,4,5-trifluorophenyl)methylamino]phenyl]methanol
CID 103818098
4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
CID 107730732

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol (CID 61318684) is 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is OCc1ccccc1NCc1cccc(O)c1O.
What is the InChIKey of 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
The InChIKey is UDHKJGFQTLZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-9-11-4-1-2-6-12(11)15-8-10-5-3-7-13(17)14(10)18/h1-7,15-18H,8-9H2.
What are the key properties of 3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol?
3-[[2-(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-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).