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418774-60-4 molecular structure
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[(4-nitrophenyl)methyl](pentan-3-yl)amine

ChemBase ID: 310895
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(CNC(CC)CC)cc1)[O-]
Canonical SMILES:
CCC(NCc1ccc(cc1)[N+](=O)[O-])CC
InChI:
InChI=1S/C12H18N2O2/c1-3-11(4-2)13-9-10-5-7-12(8-6-10)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKey:
SRQUOYRAULLNEY-UHFFFAOYSA-N

Cite this record

CBID:310895 http://www.chembase.cn/molecule-310895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-nitrophenyl)methyl](pentan-3-yl)amine
IUPAC Traditional name
[(4-nitrophenyl)methyl](pentan-3-yl)amine
Synonyms
(1-ethylpropyl)(4-nitrobenzyl)amine
CAS Number
418774-60-4
MDL Number
MFCD01129732

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.09636112  LogD (pH = 7.4) 1.061257 
Log P 3.2900066  Molar Refractivity 63.8419 cm3
Polarizability 24.752874 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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