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148-69-6 molecular structure
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3-[ethyl(3-methylphenyl)amino]propanenitrile

ChemBase ID: 288331
Molecular Formular: C12H16N2
Molecular Mass: 188.26884
Monoisotopic Mass: 188.13134852
SMILES and InChIs

SMILES:
N#CCCN(CC)c1cccc(C)c1
Canonical SMILES:
N#CCCN(c1cccc(c1)C)CC
InChI:
InChI=1S/C12H16N2/c1-3-14(9-5-8-13)12-7-4-6-11(2)10-12/h4,6-7,10H,3,5,9H2,1-2H3
InChIKey:
NPCCPMHHNIOSHL-UHFFFAOYSA-N

Cite this record

CBID:288331 http://www.chembase.cn/molecule-288331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[ethyl(3-methylphenyl)amino]propanenitrile
IUPAC Traditional name
3-[ethyl(3-methylphenyl)amino]propanenitrile
Synonyms
3-(Ethyl(m-tolyl)amino)propanenitrile
CAS Number
148-69-6
MDL Number
MFCD00019859
PubChem SID
180673862
PubChem CID
67363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18458 Please log in.
Data Source Data ID
PubChem 67363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6897697  LogD (pH = 7.4) 2.7240095 
Log P 2.724464  Molar Refractivity 60.0397 cm3
Polarizability 22.29718 Å3 Polar Surface Area 27.03 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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