1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one

C13H17Cl2NO — CID 116558293

IUPAC1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-7-3-4-13(17)10-5-6-11(14)12(15)8-10/h5-6,8-9,16H,3-4,7H2,1-2H3
InChIKeyJOBZTDBRINNNFJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.95
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 116558293) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
PubChem CID116558293
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-7-3-4-13(17)10-5-6-11(14)12(15)8-10/h5-6,8-9,16H,3-4,7H2,1-2H3
InChIKeyJOBZTDBRINNNFJ-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
CID 82474239

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one (CID 116558293) is 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is JOBZTDBRINNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9(2)16-7-3-4-13(17)10-5-6-11(14)12(15)8-10/h5-6,8-9,16H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one?
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 274.19 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 116558293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).