1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone

C13H20N2O2 — CID 117345357

IUPAC1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C)cc(CN(C)C)c1O
InChIInChI=1S/C13H20N2O2/c1-9-5-10(8-15(3)4)13(17)11(6-9)12(16)7-14-2/h5-6,14,17H,7-8H2,1-4H3
InChIKeyFUDPQBGNZRDLNC-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.16
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone

1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone (PubChem CID 117345357) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone
PubChem CID117345357
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(C)cc(CN(C)C)c1O
InChIInChI=1S/C13H20N2O2/c1-9-5-10(8-15(3)4)13(17)11(6-9)12(16)7-14-2/h5-6,14,17H,7-8H2,1-4H3
InChIKeyFUDPQBGNZRDLNC-UHFFFAOYSA-N
XLogP1.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone (CID 117345357) is 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone is CNCC(=O)c1cc(C)cc(CN(C)C)c1O.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone?
The InChIKey is FUDPQBGNZRDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-5-10(8-15(3)4)13(17)11(6-9)12(16)7-14-2/h5-6,14,17H,7-8H2,1-4H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone?
1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone has a molecular weight of 236.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117345357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).