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36034-61-4 molecular structure
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3-[(3,4-dimethylphenyl)amino]propanenitrile

ChemBase ID: 233081
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
N#CCCNc1cc(c(cc1)C)C
Canonical SMILES:
N#CCCNc1ccc(c(c1)C)C
InChI:
InChI=1S/C11H14N2/c1-9-4-5-11(8-10(9)2)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
InChIKey:
GROVOTMEUUNEHM-UHFFFAOYSA-N

Cite this record

CBID:233081 http://www.chembase.cn/molecule-233081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,4-dimethylphenyl)amino]propanenitrile
IUPAC Traditional name
3-[(3,4-dimethylphenyl)amino]propanenitrile
Synonyms
3-[(3,4-dimethylphenyl)amino]propanenitrile
CAS Number
36034-61-4
MDL Number
MFCD04633429
PubChem SID
164288991
PubChem CID
2416540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07667 external link Add to cart Please log in.
Data Source Data ID
PubChem 2416540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1251333  LogD (pH = 7.4) 2.2440622 
Log P 2.2458117  Molar Refractivity 56.0975 cm3
Polarizability 20.372234 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)
2.099 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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