1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one

C16H22BrNO — CID 19823887

IUPAC1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
SMILESCCC(=O)C(N(C)C)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C16H22BrNO/c1-4-14(19)15(18(2)3)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyFWJHEQJNHRJSGI-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.78
Rot. Bonds5

About 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one

1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one (PubChem CID 19823887) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
PubChem CID19823887
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
SMILESCCC(=O)C(N(C)C)C1(c2ccc(Br)cc2)CCC1
InChIInChI=1S/C16H22BrNO/c1-4-14(19)15(18(2)3)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyFWJHEQJNHRJSGI-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
The IUPAC name of 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one (CID 19823887) is 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one.
What is the SMILES notation for 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
The canonical SMILES for 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one is CCC(=O)C(N(C)C)C1(c2ccc(Br)cc2)CCC1.
What is the InChIKey of 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
The InChIKey is FWJHEQJNHRJSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-14(19)15(18(2)3)16(10-5-11-16)12-6-8-13(17)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one?
1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one has a molecular weight of 324.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one is sourced from PubChem (CID 19823887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).