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206053-11-4 molecular structure
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N-[(4-nitrophenyl)methyl]adamantan-1-amine

ChemBase ID: 310972
Molecular Formular: C17H22N2O2
Molecular Mass: 286.36878
Monoisotopic Mass: 286.16812795
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(CNC23CC4CC(C2)CC(C3)C4)cc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)CNC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C17H22N2O2/c20-19(21)16-3-1-12(2-4-16)11-18-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15,18H,5-11H2
InChIKey:
XGZKNPFIGODKCG-UHFFFAOYSA-N

Cite this record

CBID:310972 http://www.chembase.cn/molecule-310972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-nitrophenyl)methyl]adamantan-1-amine
IUPAC Traditional name
N-[(4-nitrophenyl)methyl]adamantan-1-amine
Synonyms
1-adamantyl(4-nitrobenzyl)amine
CAS Number
206053-11-4
MDL Number
MFCD01826549

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) 0.35290873  LogD (pH = 7.4) 1.1686776 
Log P 3.5629852  Molar Refractivity 81.2433 cm3
Polarizability 31.775349 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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