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90390-05-9 molecular structure
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[(3-nitrophenyl)methyl](propan-2-yl)amine

ChemBase ID: 310844
Molecular Formular: C10H14N2O2
Molecular Mass: 194.23036
Monoisotopic Mass: 194.1055277
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(CNC(C)C)ccc1)[O-]
Canonical SMILES:
CC(NCc1cccc(c1)[N+](=O)[O-])C
InChI:
InChI=1S/C10H14N2O2/c1-8(2)11-7-9-4-3-5-10(6-9)12(13)14/h3-6,8,11H,7H2,1-2H3
InChIKey:
WKELDPMQVANRBL-UHFFFAOYSA-N

Cite this record

CBID:310844 http://www.chembase.cn/molecule-310844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-nitrophenyl)methyl](propan-2-yl)amine
IUPAC Traditional name
isopropyl[(3-nitrophenyl)methyl]amine
Synonyms
N-(3-nitrobenzyl)propan-2-amine
CAS Number
90390-05-9
MDL Number
MFCD01653977

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) -0.8934391  LogD (pH = 7.4) 0.3482783 
Log P 2.2449617  Molar Refractivity 54.7939 cm3
Polarizability 21.071636 Å3 Polar Surface Area 55.17 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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