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91189-05-8 molecular structure
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[(1-benzylpyrrolidin-3-yl)methyl](methyl)amine

ChemBase ID: 284797
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(CC(CC1)CNC)Cc1ccccc1
Canonical SMILES:
CNCC1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H20N2/c1-14-9-13-7-8-15(11-13)10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
InChIKey:
ZSYALYBRMVKYAS-UHFFFAOYSA-N

Cite this record

CBID:284797 http://www.chembase.cn/molecule-284797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-benzylpyrrolidin-3-yl)methyl](methyl)amine
IUPAC Traditional name
[(1-benzylpyrrolidin-3-yl)methyl](methyl)amine
Synonyms
[(1-benzylpyrrolidin-3-yl)methyl](methyl)amine
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CAS Number
91189-05-8
MDL Number
MFCD06411057
PubChem SID
180670328
PubChem CID
4660832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4660832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.2655134  LogD (pH = 7.4) -2.199563 
Log P 1.6159896  Molar Refractivity 64.8753 cm3
Polarizability 25.600323 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.388 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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