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MFCD13562887 molecular structure
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3-(3-phenylpropyl)pyrrolidine

ChemBase ID: 50170
Molecular Formular: C13H19N
Molecular Mass: 189.29666
Monoisotopic Mass: 189.15174961
SMILES and InChIs

SMILES:
N1CC(CCCc2ccccc2)CC1
Canonical SMILES:
C1NCC(C1)CCCc1ccccc1
InChI:
InChI=1S/C13H19N/c1-2-5-12(6-3-1)7-4-8-13-9-10-14-11-13/h1-3,5-6,13-14H,4,7-11H2
InChIKey:
BBCWYWYDYSDMAZ-UHFFFAOYSA-N

Cite this record

CBID:50170 http://www.chembase.cn/molecule-50170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-phenylpropyl)pyrrolidine
IUPAC Traditional name
3-(3-phenylpropyl)pyrrolidine
Synonyms
3-(3-Phenylpropyl)pyrrolidine
MDL Number
MFCD13562887
PubChem SID
162054933
PubChem CID
53409285

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 53409285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.19573177  LogD (pH = 7.4) -0.13120596 
Log P 3.0454018  Molar Refractivity 60.604 cm3
Polarizability 24.007425 Å3 Polar Surface Area 12.03 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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