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95896-48-3 molecular structure
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[1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine hydrochloride

ChemBase ID: 130718
Molecular Formular: C12H19ClIN
Molecular Mass: 339.64343
Monoisotopic Mass: 339.02507529
SMILES and InChIs

SMILES:
CC(C)NC(C)Cc1ccc(cc1)I.Cl
Canonical SMILES:
CC(Cc1ccc(cc1)I)NC(C)C.Cl
InChI:
InChI=1S/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H
InChIKey:
AFLDFEASYWNJGX-UHFFFAOYSA-N

Cite this record

CBID:130718 http://www.chembase.cn/molecule-130718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine hydrochloride
IUPAC Traditional name
iofetamine hydrochloride
Synonyms
(±)-2-(N-Isopropyl)amino-4′-iodophenylpropane
Iofetamine hydrochloride
碘非他胺 盐酸盐
CAS Number
95896-48-3
MDL Number
MFCD00040805
PubChem SID
162224996
24277716
PubChem CID
55305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 55305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7077724  LogD (pH = 7.4) 1.1694652 
Log P 3.9391584  Molar Refractivity 71.0097 cm3
Polarizability 27.80168 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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