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148235-02-3 molecular structure
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[(3-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine

ChemBase ID: 13233
Molecular Formular: C16H19NO2
Molecular Mass: 257.32756
Monoisotopic Mass: 257.14157885
SMILES and InChIs

SMILES:
c1cc(cc(c1)CNCc1ccc(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1)CNCc1cccc(c1)OC
InChI:
InChI=1S/C16H19NO2/c1-18-15-8-6-13(7-9-15)11-17-12-14-4-3-5-16(10-14)19-2/h3-10,17H,11-12H2,1-2H3
InChIKey:
DREJPPMSQIJNBY-UHFFFAOYSA-N

Cite this record

CBID:13233 http://www.chembase.cn/molecule-13233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
IUPAC Traditional name
[(3-methoxyphenyl)methyl][(4-methoxyphenyl)methyl]amine
Synonyms
(3-methoxybenzyl)(4-methoxybenzyl)amine
(3-Methoxy-benzyl)-(4-methoxy-benzyl)-amine
CAS Number
148235-02-3
MDL Number
MFCD01654009
PubChem SID
160976540
PubChem CID
777025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 777025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.06083777  LogD (pH = 7.4) 1.4610896 
Log P 2.9407253  Molar Refractivity 76.845 cm3
Polarizability 30.182066 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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