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

C16H21Cl2NO — CID 19823701

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
SMILESCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C16H21Cl2NO/c1-4-14(20)15(19(2)3)16(8-5-9-16)11-6-7-12(17)13(18)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyLFDMHINBYUOPDJ-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.32
Rot. Bonds5

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

1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one (PubChem CID 19823701) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
PubChem CID19823701
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
SMILESCCC(=O)C(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C16H21Cl2NO/c1-4-14(20)15(19(2)3)16(8-5-9-16)11-6-7-12(17)13(18)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyLFDMHINBYUOPDJ-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one (CID 19823701) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one is 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)butan-2-one?
The InChIKey is LFDMHINBYUOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-4-14(20)15(19(2)3)16(8-5-9-16)11-6-7-12(17)13(18)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one has a molecular weight of 314.26 g/mol, XLogP of 4.32, 5 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)butan-2-one is sourced from PubChem (CID 19823701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).