3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one

C15H21NO — CID 116680636

IUPAC3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)C2CNC2)c1
InChIInChI=1S/C15H21NO/c1-10-4-11(2)6-13(5-10)7-15(17)12(3)14-8-16-9-14/h4-6,12,14,16H,7-9H2,1-3H3
InChIKeyNXBYVDAVUHEWGY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.27
Rot. Bonds4

About 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one

3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one (PubChem CID 116680636) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
PubChem CID116680636
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one
SMILESCc1cc(C)cc(CC(=O)C(C)C2CNC2)c1
InChIInChI=1S/C15H21NO/c1-10-4-11(2)6-13(5-10)7-15(17)12(3)14-8-16-9-14/h4-6,12,14,16H,7-9H2,1-3H3
InChIKeyNXBYVDAVUHEWGY-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azetidin-3-yl)-1-thiophen-3-ylbutan-2-one
CID 116680782
3-(azetidin-3-yl)-1-(2,6-dichlorophenyl)butan-2-one
CID 116680628
3-(azetidin-3-yl)-1-(5-chloro-2-fluorophenyl)butan-2-one
CID 103052482
3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one
CID 102622242
4-chloro-1-(3,5-dimethylphenyl)-3-methylbutan-2-one
CID 57084470
2-(3,5-dimethylphenyl)-1-pyrrolidin-3-ylethanone
CID 116568207
2-(azetidin-3-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpropanamide
CID 116676227
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
3-(aminomethyl)-1-(3,5-dimethylphenyl)-4-methylpentan-2-one
CID 116573801
2-(azetidin-3-yl)-5-methylhex-5-en-3-one
CID 116680633
3-(azetidin-3-yl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 116680722
3-(azetidin-3-yl)-1-imidazo[2,1-b][1,3]thiazol-6-ylbutan-2-one
CID 116680767

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one?
The IUPAC name of 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one (CID 116680636) is 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one?
The canonical SMILES for 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one is Cc1cc(C)cc(CC(=O)C(C)C2CNC2)c1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one?
The InChIKey is NXBYVDAVUHEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-10-4-11(2)6-13(5-10)7-15(17)12(3)14-8-16-9-14/h4-6,12,14,16H,7-9H2,1-3H3.
What are the key properties of 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one?
3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one has a molecular weight of 231.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(3,5-dimethylphenyl)butan-2-one is sourced from PubChem (CID 116680636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).