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14530-33-7 molecular structure
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1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one

ChemBase ID: 125725
Molecular Formular: C15H21NO
Molecular Mass: 231.33334
Monoisotopic Mass: 231.1623143
SMILES and InChIs

SMILES:
C1CCCN1C(CCC)C(=O)c1ccccc1
Canonical SMILES:
CCCC(C(=O)c1ccccc1)N1CCCC1
InChI:
InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
InChIKey:
YDIIDRWHPFMLGR-UHFFFAOYSA-N

Cite this record

CBID:125725 http://www.chembase.cn/molecule-125725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one
IUPAC Traditional name
α-pyrrolidinopentiophenone
Synonyms
Alpha-Pyrrolidinopentiophenone
CAS Number
14530-33-7
PubChem SID
162220075
PubChem CID
11148955
CHEMBL
205082
Chemspider ID
9324063
Wikipedia Title
Alpha-Pyrrolidinopentiophenone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.90664  H Acceptors
H Donor LogD (pH = 5.5) 1.0026159 
LogD (pH = 7.4) 2.7510536  Log P 3.3640447 
Molar Refractivity 71.0497 cm3 Polarizability 27.776808 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
vaporization expand Show data source
Legal Status
Class B (UK) expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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