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115279-57-7 molecular structure
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2-(4-aminophenyl)-2-methylpropanenitrile

ChemBase ID: 69186
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
C(#N)C(C)(C)c1ccc(cc1)N
Canonical SMILES:
N#CC(c1ccc(cc1)N)(C)C
InChI:
InChI=1S/C10H12N2/c1-10(2,7-11)8-3-5-9(12)6-4-8/h3-6H,12H2,1-2H3
InChIKey:
VXDPOGVDHHJTDY-UHFFFAOYSA-N

Cite this record

CBID:69186 http://www.chembase.cn/molecule-69186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenyl)-2-methylpropanenitrile
IUPAC Traditional name
2-(4-aminophenyl)-2-methylpropanenitrile
Synonyms
2-(4-Aminophenyl)-2-methylpropanenitrile
CAS Number
115279-57-7
MDL Number
MFCD09909912
PubChem SID
162034915
PubChem CID
10057801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10057801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9158348  LogD (pH = 7.4) 1.9387178 
Log P 1.9390177  Molar Refractivity 50.1208 cm3
Polarizability 18.681498 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62 - 64°C expand Show data source
Hydrophobicity(logP)
1.045 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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