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

C12H15Cl2NO — CID 116586741

IUPAC1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO/c1-8(7-15-2)12(16)5-9-3-4-10(13)6-11(9)14/h3-4,6,8,15H,5,7H2,1-2H3
InChIKeyVWOKYCQMOBIVRA-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.96
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one (PubChem CID 116586741) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
PubChem CID116586741
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO/c1-8(7-15-2)12(16)5-9-3-4-10(13)6-11(9)14/h3-4,6,8,15H,5,7H2,1-2H3
InChIKeyVWOKYCQMOBIVRA-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
4-amino-1-(2,4-dichlorophenyl)-3-methylpentan-2-one
CID 116612120
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
3-(2,4-dichlorophenyl)-2-methyl-N-[2-(methylamino)ethyl]propanamide
CID 119503882
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817
2-(2,4-dichlorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43418876
2-[(2,4-dichlorophenyl)methyl]-N-methylpentan-1-amine
CID 62529520
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one (CID 116586741) is 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one is CNCC(C)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one?
The InChIKey is VWOKYCQMOBIVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-8(7-15-2)12(16)5-9-3-4-10(13)6-11(9)14/h3-4,6,8,15H,5,7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one?
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one has a molecular weight of 260.16 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 116586741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).