1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one

C14H21NO2 — CID 112512233

IUPAC1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
SMILESCCOc1ccc(C(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-17-12-8-6-11(7-9-12)14(16)13(15-4)10(2)3/h6-10,13,15H,5H2,1-4H3
InChIKeyNIRLFKRWOVFPSL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.51
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one

1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one (PubChem CID 112512233) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
PubChem CID112512233
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
SMILESCCOc1ccc(C(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-5-17-12-8-6-11(7-9-12)14(16)13(15-4)10(2)3/h6-10,13,15H,5H2,1-4H3
InChIKeyNIRLFKRWOVFPSL-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
2-(4-ethoxybenzoyl)-3-methylbutanenitrile
CID 61311634
1-(4-ethoxyphenyl)-2-(2-methylpropylamino)propan-1-one
CID 82100788
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
2-(ethylamino)-1-(4-methoxyphenyl)-3-methylbutan-1-one
CID 112512226
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
2-(cyclopropylamino)-1-(4-ethoxyphenyl)propan-1-one
CID 82100823
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-4-ethoxybenzamide
CID 77039288
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one?
The IUPAC name of 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one (CID 112512233) is 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one is CCOc1ccc(C(=O)C(NC)C(C)C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one?
The InChIKey is NIRLFKRWOVFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-17-12-8-6-11(7-9-12)14(16)13(15-4)10(2)3/h6-10,13,15H,5H2,1-4H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one?
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 112512233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).