(1R,2S)-l-N,N-Diethylnorephedrine HCl (Free base)

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 Formula	C₁₃H₂₁NO
Molecular Weight	207.31 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	207.162314293 g/mol
Monoisotopic Mass	207.162314293 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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