3-[(3,4-dimethylphenyl)methyl]azepan-2-one

C15H21NO — CID 113440321

IUPAC3-[(3,4-dimethylphenyl)methyl]azepan-2-one
SMILESCc1ccc(CC2CCCCNC2=O)cc1C
InChIInChI=1S/C15H21NO/c1-11-6-7-13(9-12(11)2)10-14-5-3-4-8-16-15(14)17/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,16,17)
InChIKeyXBEKJVXJVIBQHP-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.76
Rot. Bonds2

About 3-[(3,4-dimethylphenyl)methyl]azepan-2-one

3-[(3,4-dimethylphenyl)methyl]azepan-2-one (PubChem CID 113440321) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]azepan-2-one
PubChem CID113440321
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[(3,4-dimethylphenyl)methyl]azepan-2-one
SMILESCc1ccc(CC2CCCCNC2=O)cc1C
InChIInChI=1S/C15H21NO/c1-11-6-7-13(9-12(11)2)10-14-5-3-4-8-16-15(14)17/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,16,17)
InChIKeyXBEKJVXJVIBQHP-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]azepan-2-one?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]azepan-2-one (CID 113440321) is 3-[(3,4-dimethylphenyl)methyl]azepan-2-one.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]azepan-2-one?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]azepan-2-one is Cc1ccc(CC2CCCCNC2=O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]azepan-2-one?
The InChIKey is XBEKJVXJVIBQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-6-7-13(9-12(11)2)10-14-5-3-4-8-16-15(14)17/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]azepan-2-one?
3-[(3,4-dimethylphenyl)methyl]azepan-2-one has a molecular weight of 231.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]azepan-2-one is sourced from PubChem (CID 113440321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).