Home > Compound List > Compound details
887594-88-9 molecular structure
click picture or here to close

3-[(2-methylphenyl)methyl]azetidine

ChemBase ID: 256824
Molecular Formular: C11H15N
Molecular Mass: 161.2435
Monoisotopic Mass: 161.12044949
SMILES and InChIs

SMILES:
N1CC(Cc2c(C)cccc2)C1
Canonical SMILES:
Cc1ccccc1CC1CNC1
InChI:
InChI=1S/C11H15N/c1-9-4-2-3-5-11(9)6-10-7-12-8-10/h2-5,10,12H,6-8H2,1H3
InChIKey:
CFZCCIGTDBZXBS-UHFFFAOYSA-N

Cite this record

CBID:256824 http://www.chembase.cn/molecule-256824.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-methylphenyl)methyl]azetidine
IUPAC Traditional name
3-[(2-methylphenyl)methyl]azetidine
Synonyms
3-(2-methylbenzyl)azetidine
CAS Number
887594-88-9
MDL Number
MFCD07787178
PubChem SID
164312734
PubChem CID
16780437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-37080 external link Add to cart Please log in.
Data Source Data ID
PubChem 16780437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.96555644  LogD (pH = 7.4) -0.52675074 
Log P 2.2666738  Molar Refractivity 51.7434 cm3
Polarizability 20.231197 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.203 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle