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953752-30-2 molecular structure
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1-{[4-(aminomethyl)phenyl]methyl}pyrrolidin-2-one

ChemBase ID: 30819
Molecular Formular: C12H16N2O
Molecular Mass: 204.26824
Monoisotopic Mass: 204.12626314
SMILES and InChIs

SMILES:
N1(C(=O)CCC1)Cc1ccc(cc1)CN
Canonical SMILES:
NCc1ccc(cc1)CN1CCCC1=O
InChI:
InChI=1S/C12H16N2O/c13-8-10-3-5-11(6-4-10)9-14-7-1-2-12(14)15/h3-6H,1-2,7-9,13H2
InChIKey:
GPTRFBASHRQLSQ-UHFFFAOYSA-N

Cite this record

CBID:30819 http://www.chembase.cn/molecule-30819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
IUPAC Traditional name
1-{[4-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
Synonyms
1-{[4-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
1-(4-Aminomethyl-benzyl)-pyrrolidin-2-one
1-[4-(aminomethyl)benzyl]-2-pyrrolidinone
CAS Number
953752-30-2
MDL Number
MFCD09733871
PubChem SID
160994126
PubChem CID
16787111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16787111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4934661  LogD (pH = 7.4) -1.5532845 
Log P 0.49430832  Molar Refractivity 60.2406 cm3
Polarizability 23.378363 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.0070 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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