1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone

C13H19NO3 — CID 116553831

IUPAC1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
SMILESCCOc1ccc(C(=O)CNC)cc1OCC
InChIInChI=1S/C13H19NO3/c1-4-16-12-7-6-10(11(15)9-14-3)8-13(12)17-5-2/h6-8,14H,4-5,9H2,1-3H3
InChIKeyXYCQTZPXJFDUMC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.89
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone

1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone (PubChem CID 116553831) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
PubChem CID116553831
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
SMILESCCOc1ccc(C(=O)CNC)cc1OCC
InChIInChI=1S/C13H19NO3/c1-4-16-12-7-6-10(11(15)9-14-3)8-13(12)17-5-2/h6-8,14H,4-5,9H2,1-3H3
InChIKeyXYCQTZPXJFDUMC-UHFFFAOYSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-4-ethoxyphenyl)-2-(methylamino)ethanone
CID 82258591
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
2-(butan-2-ylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116556276
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754
1-(3,4-diethoxyphenyl)-3,3-dimethylbutan-1-one
CID 43337636
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
2-[2-ethoxy-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154190033

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone?
The IUPAC name of 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone (CID 116553831) is 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone is CCOc1ccc(C(=O)CNC)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone?
The InChIKey is XYCQTZPXJFDUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-16-12-7-6-10(11(15)9-14-3)8-13(12)17-5-2/h6-8,14H,4-5,9H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone?
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone has a molecular weight of 237.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone is sourced from PubChem (CID 116553831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).