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879896-59-0 molecular structure
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methyl({[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl})amine

ChemBase ID: 92219
Molecular Formular: C11H17N3
Molecular Mass: 191.27278
Monoisotopic Mass: 191.14224756
SMILES and InChIs

SMILES:
n1ccc(cc1N1CCCC1)CNC
Canonical SMILES:
CNCc1ccnc(c1)N1CCCC1
InChI:
InChI=1S/C11H17N3/c1-12-9-10-4-5-13-11(8-10)14-6-2-3-7-14/h4-5,8,12H,2-3,6-7,9H2,1H3
InChIKey:
KXGXBBZQYBQAKS-UHFFFAOYSA-N

Cite this record

CBID:92219 http://www.chembase.cn/molecule-92219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl})amine
IUPAC Traditional name
methyl({[2-(pyrrolidin-1-yl)pyridin-4-yl]methyl})amine
Synonyms
N-Methyl-1-(2-pyrrolidin-1-ylpyridin-4-yl)methylamine 95%
CAS Number
879896-59-0
MDL Number
MFCD08690287
PubChem SID
162078917
PubChem CID
18525847

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 18525847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7489597  LogD (pH = 7.4) -0.54641163 
Log P 1.4222211  Molar Refractivity 59.4322 cm3
Polarizability 22.419077 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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