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91340-38-4 molecular structure
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[3-(2-methoxyphenoxy)propyl](methyl)amine

ChemBase ID: 18278
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

SMILES:
c1(c(OCCCNC)cccc1)OC
Canonical SMILES:
CNCCCOc1ccccc1OC
InChI:
InChI=1S/C11H17NO2/c1-12-8-5-9-14-11-7-4-3-6-10(11)13-2/h3-4,6-7,12H,5,8-9H2,1-2H3
InChIKey:
NAEGOUYWCNHQGW-UHFFFAOYSA-N

Cite this record

CBID:18278 http://www.chembase.cn/molecule-18278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-methoxyphenoxy)propyl](methyl)amine
IUPAC Traditional name
[3-(2-methoxyphenoxy)propyl](methyl)amine
Synonyms
[3-(2-Methoxy-phenoxy)-propyl]-methyl-amine
3-(2-methoxyphenoxy)-N-methyl-1-propanamine
[3-(2-methoxyphenoxy)propyl](methyl)amine
CAS Number
91340-38-4
MDL Number
MFCD08056148
PubChem SID
160981585
PubChem CID
6486607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6486607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8700694  LogD (pH = 7.4) -1.2403387 
Log P 1.3534596  Molar Refractivity 56.5742 cm3
Polarizability 22.41714 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.669 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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