Home > Compound List > Compound details
869949-42-8 molecular structure
click picture or here to close

[(3-bromophenyl)methyl](butan-2-yl)amine

ChemBase ID: 312472
Molecular Formular: C11H16BrN
Molecular Mass: 242.15544
Monoisotopic Mass: 241.04661152
SMILES and InChIs

SMILES:
N(Cc1cc(Br)ccc1)C(CC)C
Canonical SMILES:
CCC(NCc1cccc(c1)Br)C
InChI:
InChI=1S/C11H16BrN/c1-3-9(2)13-8-10-5-4-6-11(12)7-10/h4-7,9,13H,3,8H2,1-2H3
InChIKey:
PIKQKBKACWXYHW-UHFFFAOYSA-N

Cite this record

CBID:312472 http://www.chembase.cn/molecule-312472.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-bromophenyl)methyl](butan-2-yl)amine
IUPAC Traditional name
[(3-bromophenyl)methyl](sec-butyl)amine
Synonyms
(3-bromobenzyl)sec-butylamine
CAS Number
869949-42-8
MDL Number
MFCD04588160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 9071250 external link Add to cart
Data Source Data ID Price
ChemBridge
9071250 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.38600162  LogD (pH = 7.4) 1.1998359 
Log P 3.5962527  Molar Refractivity 60.6202 cm3
Polarizability 23.737938 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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