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

C13H17Cl2NO — CID 116571231

IUPAC5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyHJKSQLMBTSBENF-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.62
Rot. Bonds5

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

5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (PubChem CID 116571231) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
PubChem CID116571231
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
SMILESCC(C)(N)CCC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3
InChIKeyHJKSQLMBTSBENF-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 114863343
5-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-one
CID 107311350
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
1-(2,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62621708
7-amino-1-(2,4-dichlorophenyl)heptan-2-one
CID 116549900
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200655
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
N-[(2,4-dichlorophenyl)methyl]-2,2-dimethylpropanehydrazide
CID 178067840
(2S)-2-amino-2-[(2,4-dichlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 159514027
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The IUPAC name of 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one (CID 116571231) is 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is CC(C)(N)CCC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
The InChIKey is HJKSQLMBTSBENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-13(2,16)6-5-11(17)7-9-3-4-10(14)8-12(9)15/h3-4,8H,5-7,16H2,1-2H3.
What are the key properties of 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one?
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one has a molecular weight of 274.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116571231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).