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355816-37-4 molecular structure
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2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine

ChemBase ID: 310859
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(CNC2C(C)CCCC2)ccc1)[O-]
Canonical SMILES:
CC1CCCCC1NCc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3
InChIKey:
KRAUCKDHEBBZGX-UHFFFAOYSA-N

Cite this record

CBID:310859 http://www.chembase.cn/molecule-310859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine
IUPAC Traditional name
2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine
Synonyms
(2-methylcyclohexyl)(3-nitrobenzyl)amine
CAS Number
355816-37-4
MDL Number
MFCD01134938

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) 0.43290147  LogD (pH = 7.4) 1.3207514 
Log P 3.6358223  Molar Refractivity 71.1123 cm3
Polarizability 27.707624 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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