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333987-04-5 molecular structure
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4-(piperidin-4-ylmethyl)benzonitrile hydrochloride

ChemBase ID: 66995
Molecular Formular: C13H17ClN2
Molecular Mass: 236.74048
Monoisotopic Mass: 236.10802623
SMILES and InChIs

SMILES:
N1CCC(CC1)Cc1ccc(cc1)C#N.Cl
Canonical SMILES:
N#Cc1ccc(cc1)CC1CCNCC1.Cl
InChI:
InChI=1S/C13H16N2.ClH/c14-10-13-3-1-11(2-4-13)9-12-5-7-15-8-6-12;/h1-4,12,15H,5-9H2;1H
InChIKey:
FRVVADSLOPUQJI-UHFFFAOYSA-N

Cite this record

CBID:66995 http://www.chembase.cn/molecule-66995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperidin-4-ylmethyl)benzonitrile hydrochloride
IUPAC Traditional name
4-(piperidin-4-ylmethyl)benzonitrile hydrochloride
Synonyms
4-(Piperidin-4-ylmethyl)benzonitrile hydrochloride
4-(4-Cyanobenzyl)piperidine hydrochloride
CAS Number
333987-04-5
MDL Number
MFCD08461194
PubChem SID
162032731
PubChem CID
11644366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11644366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8525907  LogD (pH = 7.4) -0.39568081 
Log P 2.3789756  Molar Refractivity 61.8016 cm3
Polarizability 23.95427 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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