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884507-46-4 molecular structure
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methyl({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine

ChemBase ID: 78589
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(CCCC1)Cc1cccc(c1)CNC
Canonical SMILES:
CNCc1cccc(c1)CN1CCCC1
InChI:
InChI=1S/C13H20N2/c1-14-10-12-5-4-6-13(9-12)11-15-7-2-3-8-15/h4-6,9,14H,2-3,7-8,10-11H2,1H3
InChIKey:
KLOQOEPFPGJWNP-UHFFFAOYSA-N

Cite this record

CBID:78589 http://www.chembase.cn/molecule-78589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
Synonyms
1-{3-[(Methylamino)methyl]benzyl}pyrrolidine
N-Methyl-1-[(3-pyrrolidin-1-ylmethyl)phenyl]methylamine
N-Methyl-3-[(pyrrolidin-1-y)lmethyl]benzylamine 90+%
CAS Number
884507-46-4
MDL Number
MFCD08060618
PubChem SID
162043352
PubChem CID
18525873

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18525873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.598361  LogD (pH = 7.4) -2.1311703 
Log P 1.8787888  Molar Refractivity 65.3897 cm3
Polarizability 25.595165 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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