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130927-84-3 molecular structure
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2-(1-benzylpyrrolidin-3-yl)ethan-1-amine

ChemBase ID: 50469
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)CC(CC1)CCN
Canonical SMILES:
NCCC1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H20N2/c14-8-6-13-7-9-15(11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2
InChIKey:
IBSQNIPUVCQZAC-UHFFFAOYSA-N

Cite this record

CBID:50469 http://www.chembase.cn/molecule-50469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzylpyrrolidin-3-yl)ethan-1-amine
IUPAC Traditional name
2-(1-benzylpyrrolidin-3-yl)ethanamine
Synonyms
2-(1-Benzyl-3-pyrrolidinyl)ethylamine
2-(1-benzylpyrrolidin-3-yl)ethanamine
CAS Number
130927-84-3
MDL Number
MFCD03790943
PubChem SID
162055232
PubChem CID
44607681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44607681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.8894014  LogD (pH = 7.4) -3.4912825 
Log P 1.5864211  Molar Refractivity 64.8005 cm3
Polarizability 25.600323 Å3 Polar Surface Area 29.26 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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