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626210-39-7 molecular structure
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N-(pyridin-4-ylmethyl)cyclopentanamine

ChemBase ID: 13421
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
n1ccc(cc1)CNC1CCCC1
Canonical SMILES:
C1CCC(C1)NCc1ccncc1
InChI:
InChI=1S/C11H16N2/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10/h5-8,11,13H,1-4,9H2
InChIKey:
ZNQODUXHYMFCDP-UHFFFAOYSA-N

Cite this record

CBID:13421 http://www.chembase.cn/molecule-13421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(pyridin-4-ylmethyl)cyclopentanamine
IUPAC Traditional name
N-(pyridin-4-ylmethyl)cyclopentanamine
Synonyms
Cyclopentyl-pyridin-4-ylmethyl-amine
CAS Number
626210-39-7
MDL Number
MFCD03724765
PubChem SID
160976728
PubChem CID
961198

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 961198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5285647  LogD (pH = 7.4) -0.5838799 
Log P 1.668624  Molar Refractivity 53.5623 cm3
Polarizability 21.295828 Å3 Polar Surface Area 24.92 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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