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864069-00-1 molecular structure
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2-[(4-methylpiperazin-1-yl)methyl]benzonitrile

ChemBase ID: 92582
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
N1(Cc2c(cccc2)C#N)CCN(CC1)C
Canonical SMILES:
N#Cc1ccccc1CN1CCN(CC1)C
InChI:
InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-5-3-2-4-12(13)10-14/h2-5H,6-9,11H2,1H3
InChIKey:
SZENQRLSNAOEPP-UHFFFAOYSA-N

Cite this record

CBID:92582 http://www.chembase.cn/molecule-92582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
IUPAC Traditional name
2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
Synonyms
2-[(4-methylpiperazin-1-yl)methyl]benzonitrile
2-[(4-Methylpiperazin-1-yl)methyl]benzonitrile 97%
CAS Number
864069-00-1
MDL Number
MFCD08271956
PubChem SID
162079280
PubChem CID
18525814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8674138  LogD (pH = 7.4) 0.89878464 
Log P 1.6178584  Molar Refractivity 66.3724 cm3
Polarizability 25.551819 Å3 Polar Surface Area 30.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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