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34154-81-9 molecular structure
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(1S,2S)-2-(diethylamino)-1-phenylpropan-1-ol

ChemBase ID: 167276
Molecular Formular: C13H21NO
Molecular Mass: 207.31194
Monoisotopic Mass: 207.1623143
SMILES and InChIs

SMILES:
c1([C@@H]([C@@H](N(CC)CC)C)O)ccccc1
Canonical SMILES:
CCN([C@H]([C@H](c1ccccc1)O)C)CC
InChI:
InChI=1S/C13H21NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11,13,15H,4-5H2,1-3H3/t11-,13+/m0/s1
InChIKey:
JMFCQRKXGIHOAN-WCQYABFASA-N

Cite this record

CBID:167276 http://www.chembase.cn/molecule-167276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-(diethylamino)-1-phenylpropan-1-ol
IUPAC Traditional name
(1S,2S)-2-(diethylamino)-1-phenylpropan-1-ol
Synonyms
(R*,R*)-α-[1-(Diethylamino)ethyl]benzenemethanol
threo-1-Phenyl-2-diethylamino-1-propanol
rac-syn N,N-Diethyl Norephedrine
CAS Number
34154-81-9
PubChem SID
162261409
PubChem CID
29978444

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D444670 external link Add to cart
PubChem 29978444 external link
Data Source Data ID Price
TRC
D444670 external link Add to cart Please log in.
Data Source Data ID
PubChem 29978444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8813095  H Acceptors
H Donor LogD (pH = 5.5) -0.9466643 
LogD (pH = 7.4) 0.40433174  Log P 2.4144986 
Molar Refractivity 64.4792 cm3 Polarizability 25.39163 Å3
Polar Surface Area 23.47 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 - D444670 external link
The main basic metabolite of Diethylpropione.

REFERENCES

REFERENCES

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  • • Banci, F., et al.: Arzneim.-Forsch., 21, 1616 (1971)
  • • Mikhailova, D., et al.: Eur. J. Med. Chem., 13, 49 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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