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725212-65-7 molecular structure
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[1-(furan-2-ylmethyl)piperidin-3-yl]methanamine

ChemBase ID: 45299
Molecular Formular: C11H18N2O
Molecular Mass: 194.27342
Monoisotopic Mass: 194.14191321
SMILES and InChIs

SMILES:
N1(Cc2occc2)CC(CN)CCC1
Canonical SMILES:
NCC1CCCN(C1)Cc1ccco1
InChI:
InChI=1S/C11H18N2O/c12-7-10-3-1-5-13(8-10)9-11-4-2-6-14-11/h2,4,6,10H,1,3,5,7-9,12H2
InChIKey:
NRNLTSHXEJITJL-UHFFFAOYSA-N

Cite this record

CBID:45299 http://www.chembase.cn/molecule-45299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(furan-2-ylmethyl)piperidin-3-yl]methanamine
IUPAC Traditional name
[1-(furan-2-ylmethyl)piperidin-3-yl]methanamine
Synonyms
1-[1-(2-Furylmethyl)-3-piperidinyl]methanamine
CAS Number
725212-65-7
MDL Number
MFCD12195859
PubChem SID
162050062
PubChem CID
11344573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11344573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.7034006  LogD (pH = 7.4) -2.5308266 
Log P 0.6882245  Molar Refractivity 57.0926 cm3
Polarizability 22.404966 Å3 Polar Surface Area 42.4 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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