3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one

C17H27NO — CID 79054218

IUPAC3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
SMILESCCN(CC)C(C)(C)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO/c1-7-18(8-2)17(5,6)16(19)12-15-10-9-13(3)14(4)11-15/h9-11H,7-8,12H2,1-6H3
InChIKeyCLGXQCQHTLPUOR-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.54
Rot. Bonds6

About 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one

3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one (PubChem CID 79054218) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
PubChem CID79054218
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
SMILESCCN(CC)C(C)(C)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO/c1-7-18(8-2)17(5,6)16(19)12-15-10-9-13(3)14(4)11-15/h9-11H,7-8,12H2,1-6H3
InChIKeyCLGXQCQHTLPUOR-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
CID 116560222
3-(diethylamino)-3-methyl-1-(2,4,6-trimethylphenyl)butan-2-one
CID 79053642
3-(diethylamino)-1-(5-ethyl-2-pyridinyl)-3-methylbutan-2-one
CID 79745096
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
2-[ethyl-[(2,4,5-trimethylphenyl)methyl]amino]-2-methylpropanoic acid
CID 114078382
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
2-(diethylamino)-1-(3-fluoro-4-methylphenyl)-2-methylpropan-1-one
CID 107128345
N-(2-amino-2-ethylbutyl)-2-(3,4-dimethylphenyl)acetamide
CID 81484732
N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 104555801
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3,4-dimethylphenyl)acetamide
CID 81486693
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one?
The IUPAC name of 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one (CID 79054218) is 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one is CCN(CC)C(C)(C)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one?
The InChIKey is CLGXQCQHTLPUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-7-18(8-2)17(5,6)16(19)12-15-10-9-13(3)14(4)11-15/h9-11H,7-8,12H2,1-6H3.
What are the key properties of 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one?
3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 79054218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).