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5661-42-7 molecular structure
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N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

ChemBase ID: 159265
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
c1cccc(c1)[C@@H]([C@H](N(C(=O)C)C)C)O
Canonical SMILES:
O[C@H]([C@H](N(C(=O)C)C)C)c1ccccc1
InChI:
InChI=1S/C12H17NO2/c1-9(13(3)10(2)14)12(15)11-7-5-4-6-8-11/h4-9,12,15H,1-3H3/t9-,12-/m1/s1
InChIKey:
ZZGMTCKULVMTDB-BXKDBHETSA-N

Cite this record

CBID:159265 http://www.chembase.cn/molecule-159265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
IUPAC Traditional name
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
Synonyms
(R*,S*)-N-(2-Hydroxy-1-methyl-2-phenylethyl)-N-methylacetamide
erythro-N-(β-Hydroxy-α-methylphenethyl)-N-methylacetamide
N-Acetylephedrine
rac N-Acetyl Ephedrine
CAS Number
5661-42-7
PubChem SID
162253400
PubChem CID
71160408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A173850 external link Add to cart
PubChem 71160408 external link
Data Source Data ID Price
TRC
A173850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71160408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.86342  H Acceptors
H Donor LogD (pH = 5.5) 0.9277767 
LogD (pH = 7.4) 0.9277769  Log P 0.927777 
Molar Refractivity 59.2532 cm3 Polarizability 23.197641 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A173850 external link
An acetylated derivative of the α- and β-Adrenergic agonist Ephedrine (E575000).

REFERENCES

REFERENCES

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  • • Coutts, R.T. et al.: Biomed. Mass Spec., 11, 441 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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