3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one

C13H17Cl2NO — CID 116552675

IUPAC3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
SMILESCCC(C)C(N)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-3-8(2)13(16)12(17)7-9-10(14)5-4-6-11(9)15/h4-6,8,13H,3,7,16H2,1-2H3
InChIKeyLHPCNFFCYDIEDH-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.48
Rot. Bonds5

About 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one

3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one (PubChem CID 116552675) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
PubChem CID116552675
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
SMILESCCC(C)C(N)C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-3-8(2)13(16)12(17)7-9-10(14)5-4-6-11(9)15/h4-6,8,13H,3,7,16H2,1-2H3
InChIKeyLHPCNFFCYDIEDH-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

(2S)-2-amino-N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpentanamide
CID 103292466
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916
1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
CID 116707234
(2S)-2-amino-N-[1-(2-chlorophenyl)ethyl]-3-methylpentanamide
CID 61258252
(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193
N-(1-aminopropan-2-yl)-2-(2,6-dichlorophenyl)-N-methylacetamide
CID 119584839
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
CID 58594548
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one?
The IUPAC name of 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one (CID 116552675) is 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one is CCC(C)C(N)C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one?
The InChIKey is LHPCNFFCYDIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-3-8(2)13(16)12(17)7-9-10(14)5-4-6-11(9)15/h4-6,8,13H,3,7,16H2,1-2H3.
What are the key properties of 3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one?
3-amino-1-(2,6-dichlorophenyl)-4-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-(2,6-dichlorophenyl)-4-methylhexan-2-one is sourced from PubChem (CID 116552675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).