4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol

C16H20N2O3 — CID 107730732

IUPAC4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
SMILESCN(C)Cc1ccccc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H20N2O3/c1-18(2)10-12-5-3-4-6-13(12)17-9-11-7-8-14(19)16(21)15(11)20/h3-8,17,19-21H,9-10H2,1-2H3
InChIKeyBRKOUHMOCQLCTE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.48
Rot. Bonds5

About 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol

4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol (PubChem CID 107730732) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
PubChem CID107730732
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
SMILESCN(C)Cc1ccccc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H20N2O3/c1-18(2)10-12-5-3-4-6-13(12)17-9-11-7-8-14(19)16(21)15(11)20/h3-8,17,19-21H,9-10H2,1-2H3
InChIKeyBRKOUHMOCQLCTE-UHFFFAOYSA-N
XLogP2.48
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2-iodoanilino)methyl]benzene-1,2,3-triol
CID 103953913
4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 103953912
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
2-[[2-(dimethylamino)anilino]methyl]phenol
CID 43726496
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
N-[(2,6-difluorophenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 43750094
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 61319910
2-[(dimethylamino)methyl]-N-(thiadiazol-4-ylmethyl)aniline
CID 43750220
2-[(dimethylamino)methyl]-N-[(3-methylphenyl)methyl]aniline
CID 43435902
N-(cyclopropylmethyl)-2-[(dimethylamino)methyl]aniline
CID 43750217
2-[(dimethylamino)methyl]-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 43792078
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol (CID 107730732) is 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol is CN(C)Cc1ccccc1NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol?
The InChIKey is BRKOUHMOCQLCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18(2)10-12-5-3-4-6-13(12)17-9-11-7-8-14(19)16(21)15(11)20/h3-8,17,19-21H,9-10H2,1-2H3.
What are the key properties of 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol?
4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol has a molecular weight of 288.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).