Home > Compound List > Compound details
34915-68-9 molecular structure
click picture or here to close

2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

ChemBase ID: 796361
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
c1(c(cccc1)OCC(CNC(C)(C)C)O)C#N
Canonical SMILES:
N#Cc1ccccc1OCC(CNC(C)(C)C)O
InChI:
InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
InChIKey:
VCVQSRCYSKKPBA-UHFFFAOYSA-N

Cite this record

CBID:796361 http://www.chembase.cn/molecule-796361.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
IUPAC Traditional name
bunitrolol
Synonyms
2-(3-(tert-ButylaMino)-2-hydroxypropoxy)benzonitrile
CAS Number
34915-68-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2486 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2486 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.087515  H Acceptors
H Donor LogD (pH = 5.5) -1.4713674 
LogD (pH = 7.4) -0.57748365  Log P 1.7308921 
Molar Refractivity 70.7353 cm3 Polarizability 27.872114 Å3
Polar Surface Area 65.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle