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(1R,2S)-L-N,N-Diethylnorephedrine HCl (Free Base)
PharmaCompass
  • Chemistry
(1R,2S)-L-N,N-Diethylnorephedrine HCl (Free Base)
Also known as: Zinc39188971, (1r,2s)-2-(diethylamino)-1-phenylpropan-1-ol, 37025-59-5
Molecular Formula
C13H21NO
Molecular Weight
207.317  g/mol
InChI Key
JMFCQRKXGIHOAN-AAEUAGOBSA-N

1 2D Structure

(1R,2S)-L-N,N-Diethylnorephedrine HCl (Free Base)

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2S)-2-(diethylamino)-1-phenylpropan-1-ol
2.1.2 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
2.1.3 InChI Key
JMFCQRKXGIHOAN-AAEUAGOBSA-N
2.1.4 Canonical SMILES
CCN(CC)C(C)C(C1=CC=CC=C1)O
2.1.5 Isomeric SMILES
CCN(CC)[C@@H](C)[C@@H](C1=CC=CC=C1)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Zinc39188971

2. (1r,2s)-2-(diethylamino)-1-phenylpropan-1-ol

3. 37025-59-5

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 207.317 g/mol
Molecular Formula C13H21NO
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass207.162 g/mol
Monoisotopic Mass207.162 g/mol
Topological Polar Surface Area23.5 A^2
Heavy Atom Count15
Formal Charge0
Complexity162
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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