1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone

C18H21NO3 — CID 5001490

IUPAC1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O
InChIInChI=1S/C18H21NO3/c1-12-6-4-5-7-13(12)10-17(21)14-8-9-16(20)15(18(14)22)11-19(2)3/h4-9,20,22H,10-11H2,1-3H3
InChIKeyMKJMLBQFHLEAFH-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.89
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone

1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone (PubChem CID 5001490) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone
PubChem CID5001490
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O
InChIInChI=1S/C18H21NO3/c1-12-6-4-5-7-13(12)10-17(21)14-8-9-16(20)15(18(14)22)11-19(2)3/h4-9,20,22H,10-11H2,1-3H3
InChIKeyMKJMLBQFHLEAFH-UHFFFAOYSA-N
XLogP2.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.89
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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Related Compounds

Onalespib
CID 11955716
4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)-6-(1-Methylethyl)benzene-1,3-Diol
CID 11849171
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
CID 25058141
4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)benzene-1,3-Diol
CID 11955507
1,3-Dihydroisoindol-2-yl-(5-ethyl-2,4-dihydroxyphenyl)methanone
CID 11955467
(5-Tert-butyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 11955553
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 11955557
(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-hydroxy-methyl-piperidin-4-yl)-1,3-dihydro-isoindol-2-yl]-methanone
CID 11955673
(5-Ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
CID 129121199
1-(2,4-Dihydroxy-3-methylphenyl)-2-(2-methylphenyl)ethanone
CID 764765
1-(5-Ethyl-2,4-dihydroxyphenyl)-2-(2-methylphenyl)ethanone
CID 4205337
1-{3-[(Diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
CID 9551996

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone (CID 5001490) is 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)c1ccc(O)c(CN(C)C)c1O.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone?
The InChIKey is MKJMLBQFHLEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-6-4-5-7-13(12)10-17(21)14-8-9-16(20)15(18(14)22)11-19(2)3/h4-9,20,22H,10-11H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone?
1-[3-[(dimethylamino)methyl]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.89, 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]-2,4-dihydroxyphenyl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 5001490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).