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1196151-80-0 molecular structure
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3-(2-aminopropan-2-yl)benzonitrile

ChemBase ID: 813892
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
c1(cc(ccc1)C(C)(C)N)C#N
Canonical SMILES:
N#Cc1cccc(c1)C(N)(C)C
InChI:
InChI=1S/C10H12N2/c1-10(2,12)9-5-3-4-8(6-9)7-11/h3-6H,12H2,1-2H3
InChIKey:
JRTLISHRHVGYSU-UHFFFAOYSA-N

Cite this record

CBID:813892 http://www.chembase.cn/molecule-813892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminopropan-2-yl)benzonitrile
IUPAC Traditional name
3-(2-aminopropan-2-yl)benzonitrile
Synonyms
3-(2-aminopropan-2-yl)benzonitrile
CAS Number
1196151-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36002 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36002 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 19.230743 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.3577334  LogD (pH = 7.4) -0.65442353 
Log P 1.6522621  Molar Refractivity 49.31 cm3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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