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55275-61-1 molecular structure
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2-amino-1-(4-methoxyphenyl)ethan-1-ol

ChemBase ID: 256728
Molecular Formular: C9H13NO2
Molecular Mass: 167.20502
Monoisotopic Mass: 167.09462866
SMILES and InChIs

SMILES:
c1(ccc(cc1)OC)C(O)CN
Canonical SMILES:
NCC(c1ccc(cc1)OC)O
InChI:
InChI=1S/C9H13NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6,10H2,1H3
InChIKey:
LQEPONWCAMNCOY-UHFFFAOYSA-N

Cite this record

CBID:256728 http://www.chembase.cn/molecule-256728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(4-methoxyphenyl)ethan-1-ol
IUPAC Traditional name
2-amino-1-(4-methoxyphenyl)ethanol
Synonyms
2-amino-1-(4-methoxyphenyl)ethanol
CAS Number
55275-61-1
MDL Number
MFCD03838266
PubChem SID
164312638
PubChem CID
3016949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-36912 external link Add to cart Please log in.
Data Source Data ID
PubChem 3016949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.134369  H Acceptors
H Donor LogD (pH = 5.5) -2.6291072 
LogD (pH = 7.4) -1.4288625  Log P 0.31100804 
Molar Refractivity 46.9571 cm3 Polarizability 18.666136 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
Hydrophobicity(logP)
0.194 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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