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81346-71-6 molecular structure
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2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide

ChemBase ID: 160195
Molecular Formular: C11H16N2O3
Molecular Mass: 224.25634
Monoisotopic Mass: 224.11609238
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(=O)N)OCC(CN)O
Canonical SMILES:
NCC(COc1ccc(cc1)CC(=O)N)O
InChI:
InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
InChIKey:
UWMXVJVTKRSOPW-UHFFFAOYSA-N

Cite this record

CBID:160195 http://www.chembase.cn/molecule-160195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
IUPAC Traditional name
2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
Synonyms
2[4-(3-Amino-2-hydroxy-propoxy)-phenyl]-acetamide
4-(3-Amino-2-hydroxypropoxy)phenylacetamide
CAS Number
81346-71-6
PubChem SID
162254330
PubChem CID
14211540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611656 external link Add to cart
PubChem 14211540 external link
Data Source Data ID Price
TRC
A611656 external link Add to cart Please log in.
Data Source Data ID
PubChem 14211540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.086306  H Acceptors
H Donor LogD (pH = 5.5) -3.7483993 
LogD (pH = 7.4) -2.6738086  Log P -0.7809385 
Molar Refractivity 59.5633 cm3 Polarizability 23.576918 Å3
Polar Surface Area 98.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Tetrahydrofuran expand Show data source
Apperance
White Solid expand Show data source
Melting Point
169-173°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link