3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine

C16H23NO — CID 116870954

IUPAC3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine
SMILESCc1ccc(C2(C3CCCNC3)COC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-5-6-14(8-13(12)2)16(10-18-11-16)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyYISPYEUXCUQWGW-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.57
Rot. Bonds2

About 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine

3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine (PubChem CID 116870954) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine.

Molecular Properties

Compound Name3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine
PubChem CID116870954
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine
SMILESCc1ccc(C2(C3CCCNC3)COC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-5-6-14(8-13(12)2)16(10-18-11-16)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3
InChIKeyYISPYEUXCUQWGW-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine?
The IUPAC name of 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine (CID 116870954) is 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine.
What is the SMILES notation for 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine?
The canonical SMILES for 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine is Cc1ccc(C2(C3CCCNC3)COC2)cc1C.
What is the InChIKey of 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine?
The InChIKey is YISPYEUXCUQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-5-6-14(8-13(12)2)16(10-18-11-16)15-4-3-7-17-9-15/h5-6,8,15,17H,3-4,7,9-11H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine?
3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine has a molecular weight of 245.37 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethylphenyl)oxetan-3-yl]piperidine is sourced from PubChem (CID 116870954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).