4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one

C13H18ClNO2 — CID 116910496

IUPAC4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
SMILESCOc1ccc(Cl)cc1C(CC(C)=O)N(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(16)7-12(15(2)3)11-8-10(14)5-6-13(11)17-4/h5-6,8,12H,7H2,1-4H3
InChIKeyZMGPYHUWFHIYCB-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.93
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one

4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one (PubChem CID 116910496) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
PubChem CID116910496
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
SMILESCOc1ccc(Cl)cc1C(CC(C)=O)N(C)C
InChIInChI=1S/C13H18ClNO2/c1-9(16)7-12(15(2)3)11-8-10(14)5-6-13(11)17-4/h5-6,8,12H,7H2,1-4H3
InChIKeyZMGPYHUWFHIYCB-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
methyl (2S)-2-amino-2-(5-chloro-2-methoxyphenyl)acetate
CID 171215055
methyl 5-amino-5-(5-chloro-2-methoxyphenyl)-3-methylpentanoate
CID 113425500
methyl 2-bromo-2-(5-chloro-2-methoxyphenyl)acetate
CID 82489876
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
ethyl (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2-fluoropropanoate
CID 171251378
1-(5-chloro-2-methoxyphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904651
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
2-(5-chloro-2-methoxyanilino)-N,N-dimethylacetamide
CID 28578226
3-(5-chloro-2-methoxyphenyl)-5-methylhexanamide
CID 112509592
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one (CID 116910496) is 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one is COc1ccc(Cl)cc1C(CC(C)=O)N(C)C.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The InChIKey is ZMGPYHUWFHIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(16)7-12(15(2)3)11-8-10(14)5-6-13(11)17-4/h5-6,8,12H,7H2,1-4H3.
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one has a molecular weight of 255.75 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 116910496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).