1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone

C17H19NO3 — CID 65486677

IUPAC1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone
SMILESCN(CCc1ccccc1)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO3/c1-18(10-9-13-5-3-2-4-6-13)12-17(21)14-7-8-15(19)16(20)11-14/h2-8,11,19-20H,9-10,12H2,1H3
InChIKeyDGQWPBREQCNJQX-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.45
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone

1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone (PubChem CID 65486677) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone
PubChem CID65486677
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone
SMILESCN(CCc1ccccc1)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H19NO3/c1-18(10-9-13-5-3-2-4-6-13)12-17(21)14-7-8-15(19)16(20)11-14/h2-8,11,19-20H,9-10,12H2,1H3
InChIKeyDGQWPBREQCNJQX-UHFFFAOYSA-N
XLogP2.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
CID 43794216
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 60650400
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60702318
1-(2-bromophenyl)-2-[methyl(2-phenylethyl)amino]ethanone
CID 65488762
1-(3,4-dimethylphenyl)-2-[methyl(2-pyridin-4-ylethyl)amino]ethanone
CID 60913050
2-[benzyl(methyl)amino]-1-[3-hydroxy-4-(4-methylphenoxy)phenyl]ethanone
CID 54150258
2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
CID 63632491
1-[methyl(2-phenylethyl)amino]pentan-2-one
CID 65486864
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
2-[benzyl(methyl)amino]-1-(4-fluoro-3-methylphenyl)ethanone
CID 71497148
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone (CID 65486677) is 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone is CN(CCc1ccccc1)CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone?
The InChIKey is DGQWPBREQCNJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18(10-9-13-5-3-2-4-6-13)12-17(21)14-7-8-15(19)16(20)11-14/h2-8,11,19-20H,9-10,12H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone?
1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone has a molecular weight of 285.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone is sourced from PubChem (CID 65486677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).