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63273-69-8 molecular structure
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1-amino-3-(3-methoxyphenoxy)propan-2-ol

ChemBase ID: 30936
Molecular Formular: C10H15NO3
Molecular Mass: 197.231
Monoisotopic Mass: 197.10519335
SMILES and InChIs

SMILES:
c1c(OCC(O)CN)cccc1OC
Canonical SMILES:
NCC(COc1cccc(c1)OC)O
InChI:
InChI=1S/C10H15NO3/c1-13-9-3-2-4-10(5-9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3
InChIKey:
YRBCPIXBSABXLB-UHFFFAOYSA-N

Cite this record

CBID:30936 http://www.chembase.cn/molecule-30936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-(3-methoxyphenoxy)propan-2-ol
IUPAC Traditional name
1-amino-3-(3-methoxyphenoxy)propan-2-ol
Synonyms
1-amino-3-(3-methoxyphenoxy)propan-2-ol
1-Amino-3-(3-methoxy-phenoxy)-propan-2-ol
CAS Number
63273-69-8
MDL Number
MFCD04426759
PubChem SID
160994243
PubChem CID
2770881

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2770881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.095946  H Acceptors
H Donor LogD (pH = 5.5) -2.7368762 
LogD (pH = 7.4) -1.6622858  Log P 0.23058453 
Molar Refractivity 52.8967 cm3 Polarizability 21.196434 Å3
Polar Surface Area 64.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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