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

C11H13Cl2NO — CID 116596589

IUPAC4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3
InChIKeyFYFCDWQPCOTABQ-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.16
Rot. Bonds4

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

4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one (PubChem CID 116596589) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
PubChem CID116596589
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H13Cl2NO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3
InChIKeyFYFCDWQPCOTABQ-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
4-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-one
CID 114737094
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one (CID 116596589) is 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one is CC(CN)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one?
The InChIKey is FYFCDWQPCOTABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-7(6-14)4-11(15)9-5-8(12)2-3-10(9)13/h2-3,5,7H,4,6,14H2,1H3.
What are the key properties of 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one?
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one has a molecular weight of 246.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116596589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).