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416869-65-3 molecular structure
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N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine

ChemBase ID: 310792
Molecular Formular: C16H25NO2
Molecular Mass: 263.3752
Monoisotopic Mass: 263.18852905
SMILES and InChIs

SMILES:
c1(c(CNC2CCCCCC2)cccc1OC)OC
Canonical SMILES:
COc1c(CNC2CCCCCC2)cccc1OC
InChI:
InChI=1S/C16H25NO2/c1-18-15-11-7-8-13(16(15)19-2)12-17-14-9-5-3-4-6-10-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3
InChIKey:
JRCICDNIEWBFRP-UHFFFAOYSA-N

Cite this record

CBID:310792 http://www.chembase.cn/molecule-310792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine
IUPAC Traditional name
N-[(2,3-dimethoxyphenyl)methyl]cycloheptanamine
Synonyms
N-(2,3-dimethoxybenzyl)cycloheptanamine
CAS Number
416869-65-3
MDL Number
MFCD02208543

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) 0.29009858  LogD (pH = 7.4) 1.4003226 
Log P 3.4600914  Molar Refractivity 77.8476 cm3
Polarizability 30.900225 Å3 Polar Surface Area 30.49 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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