1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one

C19H27Cl2NO — CID 19823753

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H27Cl2NO/c1-13(2)6-9-17(23)18(22(3)4)19(10-5-11-19)14-7-8-15(20)16(21)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyJECAJXQOYVGIGJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP5.35
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one

1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one (PubChem CID 19823753) has the molecular formula C19H27Cl2NO and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one
PubChem CID19823753
Molecular FormulaC19H27Cl2NO
Molecular Weight356.34 g/mol
Exact Mass355.15
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H27Cl2NO/c1-13(2)6-9-17(23)18(22(3)4)19(10-5-11-19)14-7-8-15(20)16(21)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3
InChIKeyJECAJXQOYVGIGJ-UHFFFAOYSA-N
XLogP5.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-Dichlorophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11150726
1-(3,4-Dichlorophenyl)-2-piperidin-1-yl-pentan-1-one
CID 11449834
2-(3,4-Dichlorophenyl)-4-[di(propan-2-yl)amino]-2-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 12612284
4-(3,4-Dichlorophenyl)-4-(methylaminomethyl)cyclohexan-1-one
CID 58954858
1-(3,4-Dichlorophenyl)-4-((dimethylamino)methyl) 1-nonen-3-one
CID 6440102
Chlorosibutramine
CID 13083282
(3S)-4-(3,4-dichlorophenyl)-3-(methylamino)butan-2-one
CID 89528147
1-(3,4-Dichlorophenyl)-4-methyl-2-(pyrrolidin-1-yl)pentan-1-one
CID 165361656
3,4-Dichloro-N,N-cyclohexylmethylcathinone
CID 165361660
Chloro-sibutramine hydrochloride
CID 13083283
Chlorosipentramine
CID 172232171
(E)-1-(3,4-Dichlorophenyl)-4-dimethylaminomethyl-1-nonen-3-one hydrochloride
CID 6434401

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one (CID 19823753) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one is CC(C)CCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one?
The InChIKey is JECAJXQOYVGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO/c1-13(2)6-9-17(23)18(22(3)4)19(10-5-11-19)14-7-8-15(20)16(21)12-14/h7-8,12-13,18H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one has a molecular weight of 356.34 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)-5-methylhexan-2-one is sourced from PubChem (CID 19823753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).