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1211529-31-5 molecular structure
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5-methyl-2-(piperazin-1-yl)benzonitrile

ChemBase ID: 290550
Molecular Formular: C12H15N3
Molecular Mass: 201.2676
Monoisotopic Mass: 201.1265975
SMILES and InChIs

SMILES:
N#Cc1cc(C)ccc1N1CCNCC1
Canonical SMILES:
N#Cc1cc(C)ccc1N1CCNCC1
InChI:
InChI=1S/C12H15N3/c1-10-2-3-12(11(8-10)9-13)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKey:
NLEPTNIELHABDX-UHFFFAOYSA-N

Cite this record

CBID:290550 http://www.chembase.cn/molecule-290550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-2-(piperazin-1-yl)benzonitrile
IUPAC Traditional name
5-methyl-2-(piperazin-1-yl)benzonitrile
Synonyms
5-Methyl-2-(piperazin-1-yl)benzonitrile
CAS Number
1211529-31-5
PubChem SID
180676081
PubChem CID
53217055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229762 Please log in.
Data Source Data ID
PubChem 53217055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0690325  LogD (pH = 7.4) 0.47366604 
Log P 1.9148788  Molar Refractivity 62.0048 cm3
Polarizability 23.233667 Å3 Polar Surface Area 39.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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