1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one

C14H19Cl2NO — CID 82100517

IUPAC1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-9(2)6-7-17-10(3)14(18)12-5-4-11(15)8-13(12)16/h4-5,8-10,17H,6-7H2,1-3H3
InChIKeySXETWJLBQNZRGT-UHFFFAOYSA-N
MW288.22 g/mol
LogP4.20
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one

1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one (PubChem CID 82100517) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
PubChem CID82100517
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c1-9(2)6-7-17-10(3)14(18)12-5-4-11(15)8-13(12)16/h4-5,8-10,17H,6-7H2,1-3H3
InChIKeySXETWJLBQNZRGT-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100503
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100428
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2-(2,4-dichlorophenyl)-2-(3-methylbutylamino)acetic acid
CID 84746817
2-(cyclopropylamino)-1-(2,4-dichlorophenyl)propan-1-one
CID 82100516
1-(2,4-dichlorophenyl)-2-ethylsulfinylpropan-1-one
CID 64639669
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
S-(4-methylpentyl) 2,4-dichlorobenzenecarbothioate
CID 130460399
2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one (CID 82100517) is 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one is CC(C)CCNC(C)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one?
The InChIKey is SXETWJLBQNZRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c1-9(2)6-7-17-10(3)14(18)12-5-4-11(15)8-13(12)16/h4-5,8-10,17H,6-7H2,1-3H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one?
1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one has a molecular weight of 288.22 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(3-methylbutylamino)propan-1-one is sourced from PubChem (CID 82100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).