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MFCD07383264 molecular structure
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3-[(4-ethoxyphenyl)methyl]pyrrolidine

ChemBase ID: 50186
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
N1CC(Cc2ccc(cc2)OCC)CC1
Canonical SMILES:
CCOc1ccc(cc1)CC1CNCC1
InChI:
InChI=1S/C13H19NO/c1-2-15-13-5-3-11(4-6-13)9-12-7-8-14-10-12/h3-6,12,14H,2,7-10H2,1H3
InChIKey:
JJODWGVQPYJMTJ-UHFFFAOYSA-N

Cite this record

CBID:50186 http://www.chembase.cn/molecule-50186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-ethoxyphenyl)methyl]pyrrolidine
IUPAC Traditional name
3-[(4-ethoxyphenyl)methyl]pyrrolidine
Synonyms
3-(4-Ethoxybenzyl)pyrrolidine
MDL Number
MFCD07383264
PubChem SID
162054949
PubChem CID
53409310

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53409310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8850244  LogD (pH = 7.4) -0.7752288 
Log P 2.355401  Molar Refractivity 62.6138 cm3
Polarizability 24.635696 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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