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3166-74-3 molecular structure
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2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

ChemBase ID: 180291
Molecular Formular: C10H16ClNO2
Molecular Mass: 217.69254
Monoisotopic Mass: 217.08695644
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OC)OC)CCN.Cl
Canonical SMILES:
NCCc1cc(OC)ccc1OC.Cl
InChI:
InChI=1S/C10H15NO2.ClH/c1-12-9-3-4-10(13-2)8(7-9)5-6-11;/h3-4,7H,5-6,11H2,1-2H3;1H
InChIKey:
PJMQBIMLDBAWRK-UHFFFAOYSA-N

Cite this record

CBID:180291 http://www.chembase.cn/molecule-180291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(2,5-dimethoxyphenyl)ethanamine hydrochloride
Synonyms
2,5-dimethoxyphenethylamine hydrochloride
2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
CAS Number
3166-74-3
MDL Number
MFCD01708299
PubChem SID
164236201
PubChem CID
76631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9312189  LogD (pH = 7.4) -1.1433969 
Log P 1.072333  Molar Refractivity 52.2128 cm3
Polarizability 20.493088 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)
1.441 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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