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673446-42-9 molecular structure
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N-[(3-ethoxy-4-methoxyphenyl)methyl]cycloheptanamine

ChemBase ID: 310913
Molecular Formular: C17H27NO2
Molecular Mass: 277.40178
Monoisotopic Mass: 277.20417911
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNC1CCCCCC1)OC)OCC
Canonical SMILES:
CCOc1cc(CNC2CCCCCC2)ccc1OC
InChI:
InChI=1S/C17H27NO2/c1-3-20-17-12-14(10-11-16(17)19-2)13-18-15-8-6-4-5-7-9-15/h10-12,15,18H,3-9,13H2,1-2H3
InChIKey:
ANNGMXZTYYGLKK-UHFFFAOYSA-N

Cite this record

CBID:310913 http://www.chembase.cn/molecule-310913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-ethoxy-4-methoxyphenyl)methyl]cycloheptanamine
IUPAC Traditional name
N-[(3-ethoxy-4-methoxyphenyl)methyl]cycloheptanamine
Synonyms
N-(3-ethoxy-4-methoxybenzyl)cycloheptanamine
CAS Number
673446-42-9
MDL Number
MFCD01654044

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) 0.6002268  LogD (pH = 7.4) 1.3354114 
Log P 3.8168993  Molar Refractivity 82.5962 cm3
Polarizability 32.744606 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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