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91643-11-7 molecular structure
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[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine

ChemBase ID: 312058
Molecular Formular: C12H15N3O
Molecular Mass: 217.267
Monoisotopic Mass: 217.12151212
SMILES and InChIs

SMILES:
n1c(noc1CNC(C)C)c1ccccc1
Canonical SMILES:
CC(NCc1onc(n1)c1ccccc1)C
InChI:
InChI=1S/C12H15N3O/c1-9(2)13-8-11-14-12(15-16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3
InChIKey:
VJZJKBVSVGMIGW-UHFFFAOYSA-N

Cite this record

CBID:312058 http://www.chembase.cn/molecule-312058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](propan-2-yl)amine
IUPAC Traditional name
isopropyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
Synonyms
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-propanamine
CAS Number
91643-11-7
MDL Number
MFCD05790338

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.54986453  LogD (pH = 7.4) 2.2072833 
Log P 2.5996656  Molar Refractivity 73.8276 cm3
Polarizability 24.60708 Å3 Polar Surface Area 50.95 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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