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104338-22-9 molecular structure
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1-(2-methoxy-5-methylphenyl)ethan-1-amine

ChemBase ID: 249855
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)OC)C(N)C
Canonical SMILES:
COc1ccc(cc1C(N)C)C
InChI:
InChI=1S/C10H15NO/c1-7-4-5-10(12-3)9(6-7)8(2)11/h4-6,8H,11H2,1-3H3
InChIKey:
BIWQIGJYBOPFLL-UHFFFAOYSA-N

Cite this record

CBID:249855 http://www.chembase.cn/molecule-249855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxy-5-methylphenyl)ethan-1-amine
IUPAC Traditional name
1-(2-methoxy-5-methylphenyl)ethanamine
Synonyms
1-(2-methoxy-5-methylphenyl)ethanamine
CAS Number
104338-22-9
MDL Number
MFCD05215247
PubChem SID
164305765
PubChem CID
3971022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13943 external link Add to cart Please log in.
Data Source Data ID
PubChem 3971022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0822736  LogD (pH = 7.4) 0.061656967 
Log P 1.8713394  Molar Refractivity 50.4546 cm3
Polarizability 19.83226 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
1.821 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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