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586333-01-9 molecular structure
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[2-(4-chlorophenyl)ethyl][(3-methoxyphenyl)methyl]amine

ChemBase ID: 310855
Molecular Formular: C16H18ClNO
Molecular Mass: 275.77322
Monoisotopic Mass: 275.10769188
SMILES and InChIs

SMILES:
c1(Cl)ccc(cc1)CCNCc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)CNCCc1ccc(cc1)Cl
InChI:
InChI=1S/C16H18ClNO/c1-19-16-4-2-3-14(11-16)12-18-10-9-13-5-7-15(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKey:
ZZPGADKRRFCILJ-UHFFFAOYSA-N

Cite this record

CBID:310855 http://www.chembase.cn/molecule-310855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-chlorophenyl)ethyl][(3-methoxyphenyl)methyl]amine
IUPAC Traditional name
[2-(4-chlorophenyl)ethyl][(3-methoxyphenyl)methyl]amine
Synonyms
2-(4-chlorophenyl)-N-(3-methoxybenzyl)ethanamine
CAS Number
586333-01-9
MDL Number
MFCD01135367

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) 0.796223  LogD (pH = 7.4) 1.7517223 
Log P 3.9911025  Molar Refractivity 79.9416 cm3
Polarizability 31.276688 Å3 Polar Surface Area 21.26 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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