1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one

C15H23NO4 — CID 172558322

IUPAC1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)c(CN(C)C)c(O)c(C)c1OC
InChIInChI=1S/C15H23NO4/c1-6-7-11(17)12-14(19)10(8-16(3)4)13(18)9(2)15(12)20-5/h18-19H,6-8H2,1-5H3
InChIKeyYIFKUCQLLSCOCB-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.46
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one

1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one (PubChem CID 172558322) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
PubChem CID172558322
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)c(CN(C)C)c(O)c(C)c1OC
InChIInChI=1S/C15H23NO4/c1-6-7-11(17)12-14(19)10(8-16(3)4)13(18)9(2)15(12)20-5/h18-19H,6-8H2,1-5H3
InChIKeyYIFKUCQLLSCOCB-UHFFFAOYSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one (CID 172558322) is 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one is CCCC(=O)c1c(O)c(CN(C)C)c(O)c(C)c1OC.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The InChIKey is YIFKUCQLLSCOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-7-11(17)12-14(19)10(8-16(3)4)13(18)9(2)15(12)20-5/h18-19H,6-8H2,1-5H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one has a molecular weight of 281.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one is sourced from PubChem (CID 172558322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).