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1003599-67-4 molecular structure
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N-(benzyloxy)-N-(3-iodopropyl)acetamide

ChemBase ID: 171693
Molecular Formular: C12H16INO2
Molecular Mass: 333.16541
Monoisotopic Mass: 333.02257676
SMILES and InChIs

SMILES:
N(CCCI)(OCc1ccccc1)C(=O)C
Canonical SMILES:
ICCCN(C(=O)C)OCc1ccccc1
InChI:
InChI=1S/C12H16INO2/c1-11(15)14(9-5-8-13)16-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKey:
WMIJZGJNWZOKBS-UHFFFAOYSA-N

Cite this record

CBID:171693 http://www.chembase.cn/molecule-171693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(benzyloxy)-N-(3-iodopropyl)acetamide
IUPAC Traditional name
N-(benzyloxy)-N-(3-iodopropyl)acetamide
Synonyms
N-(3-Iodopropyl)-N-(phenylmethoxy)acetamide
N-(3-Iodopropyl)-N-(benzyloxy)acetamide
CAS Number
1003599-67-4
PubChem SID
164227603
PubChem CID
24749669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I718880 external link Add to cart
PubChem 24749669 external link
Data Source Data ID Price
TRC
I718880 external link Add to cart Please log in.
Data Source Data ID
PubChem 24749669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6328623  LogD (pH = 7.4) 2.6328623 
Log P 2.6328623  Molar Refractivity 72.663 cm3
Polarizability 28.251255 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aceton expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Apperance
Brown Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I718880 external link
Antibiotic FR 900098 intermediate.

REFERENCES

REFERENCES

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  • • Perruchon, J., et al.: ChemMedChem, 3, 1232 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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