3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide

C13H20N2O3 — CID 113357962

IUPAC3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cccc(O)c1O
InChIInChI=1S/C13H20N2O3/c1-13(2,12(18)14-3)8-15-7-9-5-4-6-10(16)11(9)17/h4-6,15-17H,7-8H2,1-3H3,(H,14,18)
InChIKeyXHTPRHRWDPLESI-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.96
Rot. Bonds5

About 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide

3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide (PubChem CID 113357962) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
PubChem CID113357962
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1cccc(O)c1O
InChIInChI=1S/C13H20N2O3/c1-13(2,12(18)14-3)8-15-7-9-5-4-6-10(16)11(9)17/h4-6,15-17H,7-8H2,1-3H3,(H,14,18)
InChIKeyXHTPRHRWDPLESI-UHFFFAOYSA-N
XLogP0.96
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.96
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

3-[(3-chloro-2-hydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103923775
N,2,2-trimethyl-3-[(2-nitrophenyl)methylamino]propanamide
CID 103824411
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106277183
3-[(3-ethoxy-2-methoxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103824190
3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
CID 61318092
3-[(2,4-dimethylphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113278332
3-[(2-hydroxyphenyl)methylamino]-2,2-dimethylpropanamide;hydrochloride
CID 115603008
6-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]pyridine-2-carboxylic acid
CID 106278506
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
CID 106173037
N,2,2-trimethyl-3-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propanamide
CID 103824423
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]-N-methylacetamide
CID 61319910

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide (CID 113357962) is 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNCc1cccc(O)c1O.
What is the InChIKey of 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide?
The InChIKey is XHTPRHRWDPLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,12(18)14-3)8-15-7-9-5-4-6-10(16)11(9)17/h4-6,15-17H,7-8H2,1-3H3,(H,14,18).
What are the key properties of 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide?
3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide has a molecular weight of 252.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 113357962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).