Home > Compound List > Compound details
300394-89-2 molecular structure
click picture or here to close

5-bromo-N-(2-methylpropyl)pyridin-2-amine

ChemBase ID: 49460
Molecular Formular: C9H13BrN2
Molecular Mass: 229.11692
Monoisotopic Mass: 228.02621043
SMILES and InChIs

SMILES:
n1c(NCC(C)C)ccc(c1)Br
Canonical SMILES:
CC(CNc1ccc(cn1)Br)C
InChI:
InChI=1S/C9H13BrN2/c1-7(2)5-11-9-4-3-8(10)6-12-9/h3-4,6-7H,5H2,1-2H3,(H,11,12)
InChIKey:
NQBZRNWPFRFKMT-UHFFFAOYSA-N

Cite this record

CBID:49460 http://www.chembase.cn/molecule-49460.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-(2-methylpropyl)pyridin-2-amine
IUPAC Traditional name
5-bromo-N-(2-methylpropyl)pyridin-2-amine
Synonyms
5-Bromo-N-isobutyl-2-pyridinamine
5-BroMo-N-isobutylpyridin-2-aMine
CAS Number
300394-89-2
MDL Number
MFCD00956963
PubChem SID
162054223
PubChem CID
3754614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3754614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.751806  LogD (pH = 7.4) 2.8346906 
Log P 2.8358648  Molar Refractivity 55.7754 cm3
Polarizability 20.703224 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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