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36072-16-9 molecular structure
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3-[(2,5-dimethylphenyl)amino]propanenitrile

ChemBase ID: 233072
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
N#CCCNc1c(ccc(c1)C)C
Canonical SMILES:
Cc1ccc(cc1NCCC#N)C
InChI:
InChI=1S/C11H14N2/c1-9-4-5-10(2)11(8-9)13-7-3-6-12/h4-5,8,13H,3,7H2,1-2H3
InChIKey:
PNMWBFBRYBSXJY-UHFFFAOYSA-N

Cite this record

CBID:233072 http://www.chembase.cn/molecule-233072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2,5-dimethylphenyl)amino]propanenitrile
IUPAC Traditional name
3-[(2,5-dimethylphenyl)amino]propanenitrile
Synonyms
3-[(2,5-dimethylphenyl)amino]propanenitrile
CAS Number
36072-16-9
MDL Number
MFCD04633431
PubChem SID
164288982
PubChem CID
2416544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07655 external link Add to cart Please log in.
Data Source Data ID
PubChem 2416544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2046204  LogD (pH = 7.4) 2.2452679 
Log P 2.2458117  Molar Refractivity 56.0975 cm3
Polarizability 20.372883 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)
2.149 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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