2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one

C15H21NO — CID 121446466

IUPAC2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCC1c1ccccc1
InChIInChI=1S/C15H21NO/c1-4-15(2,3)14(17)16-11-10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeySCYCITOXMXPQBJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.40
Rot. Bonds3

About 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one

2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one (PubChem CID 121446466) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one
PubChem CID121446466
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one
SMILESCCC(C)(C)C(=O)N1CCC1c1ccccc1
InChIInChI=1S/C15H21NO/c1-4-15(2,3)14(17)16-11-10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeySCYCITOXMXPQBJ-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one (CID 121446466) is 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one is CCC(C)(C)C(=O)N1CCC1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one?
The InChIKey is SCYCITOXMXPQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-15(2,3)14(17)16-11-10-13(16)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one?
2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(2-phenylazetidin-1-yl)butan-1-one is sourced from PubChem (CID 121446466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).