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693764-34-0 molecular structure
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3-(3-methylphenoxymethyl)piperidine

ChemBase ID: 20691
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
N1CC(COc2cc(ccc2)C)CCC1
Canonical SMILES:
Cc1cccc(c1)OCC1CCCNC1
InChI:
InChI=1S/C13H19NO/c1-11-4-2-6-13(8-11)15-10-12-5-3-7-14-9-12/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3
InChIKey:
HBAOHEHNXIVPDG-UHFFFAOYSA-N

Cite this record

CBID:20691 http://www.chembase.cn/molecule-20691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methylphenoxymethyl)piperidine
IUPAC Traditional name
3-(3-methylphenoxymethyl)piperidine
Synonyms
3-[(3-Methylphenoxy)methyl]piperidine
CAS Number
693764-34-0
MDL Number
MFCD06248327
PubChem SID
160983998
PubChem CID
18524093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18524093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7469756  LogD (pH = 7.4) -0.089388385 
Log P 2.4749117  Molar Refractivity 62.438 cm3
Polarizability 24.637646 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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