Home > Compound List > Compound details
80058-84-0 molecular structure
click picture or here to close

4-bromo-2,6-bis(propan-2-yl)aniline

ChemBase ID: 289863
Molecular Formular: C12H18BrN
Molecular Mass: 256.18202
Monoisotopic Mass: 255.06226158
SMILES and InChIs

SMILES:
Nc1c(C(C)C)cc(Br)cc1C(C)C
Canonical SMILES:
Brc1cc(C(C)C)c(c(c1)C(C)C)N
InChI:
InChI=1S/C12H18BrN/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,14H2,1-4H3
InChIKey:
QAQRHTYPYQPBSX-UHFFFAOYSA-N

Cite this record

CBID:289863 http://www.chembase.cn/molecule-289863.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2,6-bis(propan-2-yl)aniline
IUPAC Traditional name
4-bromo-2,6-diisopropylaniline
Synonyms
4-Bromo-2,6-diisopropylaniline
CAS Number
80058-84-0
PubChem SID
180675394
PubChem CID
11780114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD22661 Please log in.
Data Source Data ID
PubChem 11780114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.399306  LogD (pH = 7.4) 4.403043 
Log P 4.403091  Molar Refractivity 66.7628 cm3
Polarizability 25.051744 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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