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MFCD13562888 molecular structure
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3-(cyclohexylmethyl)pyrrolidine

ChemBase ID: 50172
Molecular Formular: C11H21N
Molecular Mass: 167.29114
Monoisotopic Mass: 167.16739968
SMILES and InChIs

SMILES:
N1CC(CC2CCCCC2)CC1
Canonical SMILES:
C1CCC(CC1)CC1CNCC1
InChI:
InChI=1S/C11H21N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h10-12H,1-9H2
InChIKey:
DFAPGTCUGVCLLS-UHFFFAOYSA-N

Cite this record

CBID:50172 http://www.chembase.cn/molecule-50172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(cyclohexylmethyl)pyrrolidine
IUPAC Traditional name
3-(cyclohexylmethyl)pyrrolidine
Synonyms
3-(Cyclohexylmethyl)pyrrolidine
MDL Number
MFCD13562888
PubChem SID
162054935
PubChem CID
53409352

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 53409352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.61710435  LogD (pH = 7.4) -0.5525208 
Log P 2.6240284  Molar Refractivity 52.4574 cm3
Polarizability 21.091114 Å3 Polar Surface Area 12.03 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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