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1042589-25-2 molecular structure
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(3-methoxypropyl)[1-(pyridin-4-yl)ethyl]amine

ChemBase ID: 57390
Molecular Formular: C11H18N2O
Molecular Mass: 194.27342
Monoisotopic Mass: 194.14191321
SMILES and InChIs

SMILES:
c1nccc(c1)C(NCCCOC)C
Canonical SMILES:
COCCCNC(c1ccncc1)C
InChI:
InChI=1S/C11H18N2O/c1-10(13-6-3-9-14-2)11-4-7-12-8-5-11/h4-5,7-8,10,13H,3,6,9H2,1-2H3
InChIKey:
RNMGLOCRLYHHMK-UHFFFAOYSA-N

Cite this record

CBID:57390 http://www.chembase.cn/molecule-57390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methoxypropyl)[1-(pyridin-4-yl)ethyl]amine
IUPAC Traditional name
(3-methoxypropyl)[1-(pyridin-4-yl)ethyl]amine
Synonyms
(3-Methoxypropyl)(1-pyridin-4-ylethyl)amine
CAS Number
1042589-25-2
MDL Number
MFCD11161494
PubChem SID
162062153
PubChem CID
43205056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 43205056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.424996  LogD (pH = 7.4) -1.3022134 
Log P 0.74348146  Molar Refractivity 57.4768 cm3
Polarizability 22.697712 Å3 Polar Surface Area 34.15 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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