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355382-02-4 molecular structure
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N-[(3-nitrophenyl)methyl]cyclopentanamine

ChemBase ID: 311038
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(CNC2CCCC2)ccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)CNC1CCCC1
InChI:
InChI=1S/C12H16N2O2/c15-14(16)12-7-3-4-10(8-12)9-13-11-5-1-2-6-11/h3-4,7-8,11,13H,1-2,5-6,9H2
InChIKey:
QUQQPZINNSKFTE-UHFFFAOYSA-N

Cite this record

CBID:311038 http://www.chembase.cn/molecule-311038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-nitrophenyl)methyl]cyclopentanamine
IUPAC Traditional name
N-[(3-nitrophenyl)methyl]cyclopentanamine
Synonyms
N-(3-nitrobenzyl)cyclopentanamine
CAS Number
355382-02-4
MDL Number
MFCD01135391

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) -0.34826294  LogD (pH = 7.4) 0.7381371 
Log P 2.8262806  Molar Refractivity 62.0397 cm3
Polarizability 24.025614 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

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