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

C16H18N2O3 — CID 43794216

IUPAC1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
SMILESCN(CCc1ccccn1)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-18(9-7-13-4-2-3-8-17-13)11-16(21)12-5-6-14(19)15(20)10-12/h2-6,8,10,19-20H,7,9,11H2,1H3
InChIKeyGZHAFPDPJWZKDI-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.85
Rot. Bonds6

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

1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone (PubChem CID 43794216) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
PubChem CID43794216
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
SMILESCN(CCc1ccccn1)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H18N2O3/c1-18(9-7-13-4-2-3-8-17-13)11-16(21)12-5-6-14(19)15(20)10-12/h2-6,8,10,19-20H,7,9,11H2,1H3
InChIKeyGZHAFPDPJWZKDI-UHFFFAOYSA-N
XLogP1.85
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
CID 43228057
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
(E)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)but-2-en-1-amine
CID 757307
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
1-(5-ethylthiophen-2-yl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
CID 43228072
1-(3-chlorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
CID 62052783
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 60650400
N-methyl-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 21307320
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone (CID 43794216) is 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone is CN(CCc1ccccn1)CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone?
The InChIKey is GZHAFPDPJWZKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(9-7-13-4-2-3-8-17-13)11-16(21)12-5-6-14(19)15(20)10-12/h2-6,8,10,19-20H,7,9,11H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone?
1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone has a molecular weight of 286.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone is sourced from PubChem (CID 43794216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).