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59507-50-5 molecular structure
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N-[(3-nitrophenyl)methyl]cyclohexanamine

ChemBase ID: 310976
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(CNC2CCCCC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)CNC1CCCCC1
InChI:
InChI=1S/C13H18N2O2/c16-15(17)13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2
InChIKey:
ATQVNKQVUGCPIF-UHFFFAOYSA-N

Cite this record

CBID:310976 http://www.chembase.cn/molecule-310976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-nitrophenyl)methyl]cyclohexanamine
IUPAC Traditional name
N-[(3-nitrophenyl)methyl]cyclohexanamine
Synonyms
N-(3-nitrobenzyl)cyclohexanamine
CAS Number
59507-50-5
MDL Number
MFCD01135655

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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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.085017875  LogD (pH = 7.4) 1.1045197 
Log P 3.2708495  Molar Refractivity 66.6407 cm3
Polarizability 25.866236 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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