2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide

C12H18N2O3 — CID 61318874

IUPAC2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cccc(O)c1O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-11(16)7-13-6-9-4-3-5-10(15)12(9)17/h3-5,8,13,15,17H,6-7H2,1-2H3,(H,14,16)
InChIKeyMVWAYRXEFOXTKU-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.71
Rot. Bonds5

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

2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide (PubChem CID 61318874) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide
PubChem CID61318874
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cccc(O)c1O
InChIInChI=1S/C12H18N2O3/c1-8(2)14-11(16)7-13-6-9-4-3-5-10(15)12(9)17/h3-5,8,13,15,17H,6-7H2,1-2H3,(H,14,16)
InChIKeyMVWAYRXEFOXTKU-UHFFFAOYSA-N
XLogP0.71
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.71
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-hydroxyphenyl)-N-propan-2-ylacetamide
CID 78990911
N-benzyl-2-[(2,3-dihydroxyphenyl)methylamino]acetamide
CID 61317882
2-[(2,3-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400002
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
2-[(2,3-dihydroxyphenyl)methylamino]-N-ethyl-N-methylacetamide
CID 114132352
2-[(2-hydroxyphenyl)methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 114332045
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
2-[1-(2,6-dihydroxyphenyl)ethylamino]-N-propan-2-ylacetamide
CID 107710571
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
N-propan-2-yl-2-(1H-pyrrol-2-ylmethylamino)acetamide
CID 60664312
2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-N-propan-2-ylacetamide
CID 78928633

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide (CID 61318874) is 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNCc1cccc(O)c1O.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide?
The InChIKey is MVWAYRXEFOXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)14-11(16)7-13-6-9-4-3-5-10(15)12(9)17/h3-5,8,13,15,17H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide?
2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide has a molecular weight of 238.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 61318874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).