4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one

C12H15Cl2NO — CID 116910574

IUPAC4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
SMILESCC(=O)CC(c1ccc(Cl)c(Cl)c1)N(C)C
InChIInChI=1S/C12H15Cl2NO/c1-8(16)6-12(15(2)3)9-4-5-10(13)11(14)7-9/h4-5,7,12H,6H2,1-3H3
InChIKeyUJBAZOUWWFLQGU-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.58
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one

4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one (PubChem CID 116910574) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
PubChem CID116910574
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
SMILESCC(=O)CC(c1ccc(Cl)c(Cl)c1)N(C)C
InChIInChI=1S/C12H15Cl2NO/c1-8(16)6-12(15(2)3)9-4-5-10(13)11(14)7-9/h4-5,7,12H,6H2,1-3H3
InChIKeyUJBAZOUWWFLQGU-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
3-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83931252
1-(3,4-dichlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 16789744
1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-one;hydrochloride
CID 71239032
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
4-(dimethylamino)-4-(2-methyl-3H-benzimidazol-5-yl)butan-2-one
CID 116910560
ethyl 3-(4-chloro-3-fluorophenyl)-3-(dimethylamino)propanoate
CID 64539052
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
2-[1-(3,4-dichlorophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214674
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
1-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 116914680

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one (CID 116910574) is 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one is CC(=O)CC(c1ccc(Cl)c(Cl)c1)N(C)C.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one?
The InChIKey is UJBAZOUWWFLQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-8(16)6-12(15(2)3)9-4-5-10(13)11(14)7-9/h4-5,7,12H,6H2,1-3H3.
What are the key properties of 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one?
4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one has a molecular weight of 260.16 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 116910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).