1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one

C14H21NO — CID 116586729

IUPAC1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO/c1-10-5-11(2)7-13(6-10)8-14(16)12(3)9-15-4/h5-7,12,15H,8-9H2,1-4H3
InChIKeyBXGNMMBCQKAKLM-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.27
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one

1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one (PubChem CID 116586729) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
PubChem CID116586729
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO/c1-10-5-11(2)7-13(6-10)8-14(16)12(3)9-15-4/h5-7,12,15H,8-9H2,1-4H3
InChIKeyBXGNMMBCQKAKLM-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
CID 57084470
1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586957
1-(3-fluoro-4-methoxyphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586735
3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 116573801
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-(3,5-dimethylphenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710029
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116680636
2-[(3,5-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 62529340
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
3-methyl-4-(methylamino)-1-pyridin-2-ylbutan-2-one
CID 116586998
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one (CID 116586729) is 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one is CNCC(C)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one?
The InChIKey is BXGNMMBCQKAKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-5-11(2)7-13(6-10)8-14(16)12(3)9-15-4/h5-7,12,15H,8-9H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one?
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 116586729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).