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57304-72-0 molecular structure
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N-[(3-nitrophenyl)methyl]adamantan-1-amine

ChemBase ID: 310834
Molecular Formular: C17H22N2O2
Molecular Mass: 286.36878
Monoisotopic Mass: 286.16812795
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(CNC23CC4CC(C2)CC(C3)C4)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)CNC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C17H22N2O2/c20-19(21)16-3-1-2-12(7-16)11-18-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,13-15,18H,4-6,8-11H2
InChIKey:
BOCVGZIFAMULNU-UHFFFAOYSA-N

Cite this record

CBID:310834 http://www.chembase.cn/molecule-310834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-nitrophenyl)methyl]adamantan-1-amine
IUPAC Traditional name
N-[(3-nitrophenyl)methyl]adamantan-1-amine
Synonyms
1-adamantyl(3-nitrobenzyl)amine
CAS Number
57304-72-0
MDL Number
MFCD01826446

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) 0.355941  LogD (pH = 7.4) 1.2038877 
Log P 3.5629852  Molar Refractivity 81.2433 cm3
Polarizability 31.775402 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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