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912569-57-4 molecular structure
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[3-(3-bromophenoxy)propyl]dimethylamine

ChemBase ID: 101410
Molecular Formular: C11H16BrNO
Molecular Mass: 258.15484
Monoisotopic Mass: 257.04152614
SMILES and InChIs

SMILES:
c1c(Br)cccc1OCCCN(C)C
Canonical SMILES:
CN(CCCOc1cccc(c1)Br)C
InChI:
InChI=1S/C11H16BrNO/c1-13(2)7-4-8-14-11-6-3-5-10(12)9-11/h3,5-6,9H,4,7-8H2,1-2H3
InChIKey:
FMYWALTVPROHIA-UHFFFAOYSA-N

Cite this record

CBID:101410 http://www.chembase.cn/molecule-101410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(3-bromophenoxy)propyl]dimethylamine
IUPAC Traditional name
[3-(3-bromophenoxy)propyl]dimethylamine
Synonyms
3-(3-bromophenoxy)-N,N-dimethylpropylamine
CAS Number
912569-57-4
MDL Number
MFCD03718729
PubChem SID
162088526
PubChem CID
2183561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
CC59410 external link Add to cart Please log in.
Data Source Data ID
PubChem 2183561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6466668  LogD (pH = 7.4) 0.8099589 
Log P 2.6629314  Molar Refractivity 63.0285 cm3
Polarizability 24.45921 Å3 Polar Surface Area 12.47 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

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PATENTS

PATENTS

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INTERNET

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