3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one

C13H17Cl2NO — CID 116553435

IUPAC3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-8(2)5-12(16)13(17)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12H,5-6,16H2,1-2H3
InChIKeyFRPNDDFAIADIAX-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.48
Rot. Bonds5

About 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one

3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (PubChem CID 116553435) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
PubChem CID116553435
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-8(2)5-12(16)13(17)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12H,5-6,16H2,1-2H3
InChIKeyFRPNDDFAIADIAX-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817
4-amino-1-(2,4-dichlorophenyl)-3-methylpentan-2-one
CID 116612120
3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
CID 116553421
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455227
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 21063803
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (CID 116553435) is 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is CC(C)CC(N)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The InChIKey is FRPNDDFAIADIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-8(2)5-12(16)13(17)6-9-3-4-10(14)7-11(9)15/h3-4,7-8,12H,5-6,16H2,1-2H3.
What are the key properties of 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one has a molecular weight of 274.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116553435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).