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162214402 molecular structure
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(3-methylbutyl)(pyridin-3-ylmethyl)amine hydrochloride

ChemBase ID: 120049
Molecular Formular: C11H19ClN2
Molecular Mass: 214.73496
Monoisotopic Mass: 214.1236763
SMILES and InChIs

SMILES:
n1cc(CNCCC(C)C)ccc1.Cl
Canonical SMILES:
CC(CCNCc1cccnc1)C.Cl
InChI:
InChI=1S/C11H18N2.ClH/c1-10(2)5-7-13-9-11-4-3-6-12-8-11;/h3-4,6,8,10,13H,5,7,9H2,1-2H3;1H
InChIKey:
XIFPGLOMVXGHDD-UHFFFAOYSA-N

Cite this record

CBID:120049 http://www.chembase.cn/molecule-120049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylbutyl)(pyridin-3-ylmethyl)amine hydrochloride
IUPAC Traditional name
(3-methylbutyl)(pyridin-3-ylmethyl)amine hydrochloride
Synonyms
3-methyl-N-(pyridin-3-ylmethyl)butan-1-amine hydrochloride
PubChem SID
162214402
PubChem CID
17206496

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 17206496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2519358  LogD (pH = 7.4) -0.16620134 
Log P 1.9248403  Molar Refractivity 55.5713 cm3
Polarizability 22.036564 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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