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56966-37-1 molecular structure
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3-(2,5-dimethoxyphenyl)propan-1-amine

ChemBase ID: 243981
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OC)OC)CCCN
Canonical SMILES:
COc1ccc(cc1CCCN)OC
InChI:
InChI=1S/C11H17NO2/c1-13-10-5-6-11(14-2)9(8-10)4-3-7-12/h5-6,8H,3-4,7,12H2,1-2H3
InChIKey:
RTBLTCFCRGIGFB-UHFFFAOYSA-N

Cite this record

CBID:243981 http://www.chembase.cn/molecule-243981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dimethoxyphenyl)propan-1-amine
IUPAC Traditional name
3-(2,5-dimethoxyphenyl)propan-1-amine
Synonyms
3-(2,5-dimethoxyphenyl)propan-1-amine
3-(2,5-DIMETHOXY-PHENYL)-PROPYLAMINE
CAS Number
56966-37-1
MDL Number
MFCD00092186
PubChem SID
164299891
PubChem CID
21497980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21497980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5030864  LogD (pH = 7.4) -0.980597 
Log P 1.5169016  Molar Refractivity 56.8138 cm3
Polarizability 22.336864 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.82 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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