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5589-62-8 molecular structure
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2-(benzylamino)benzonitrile

ChemBase ID: 255580
Molecular Formular: C14H12N2
Molecular Mass: 208.25848
Monoisotopic Mass: 208.10004839
SMILES and InChIs

SMILES:
N#Cc1c(NCc2ccccc2)cccc1
Canonical SMILES:
N#Cc1ccccc1NCc1ccccc1
InChI:
InChI=1S/C14H12N2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-9,16H,11H2
InChIKey:
JNNJQGFCEMZAQR-UHFFFAOYSA-N

Cite this record

CBID:255580 http://www.chembase.cn/molecule-255580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzylamino)benzonitrile
IUPAC Traditional name
2-(benzylamino)benzonitrile
Synonyms
2-(benzylamino)benzonitrile
CAS Number
5589-62-8
MDL Number
MFCD00512083
PubChem SID
164311490
PubChem CID
324787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 324787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.247864  H Acceptors
H Donor LogD (pH = 5.5) 3.0263894 
LogD (pH = 7.4) 3.0265906  Log P 3.0265932 
Molar Refractivity 66.586 cm3 Polarizability 24.77455 Å3
Polar Surface Area 35.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.224 expand Show data source
Purity
95% expand Show data source
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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