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Tolterodine Impurity 21

CAT: 1299-RM-T201821-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T201821-01Size:10 mg
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CAS Number
260389-90-0
Synonyms
(S) -2- (3- (diisopropylamino) -1-phenylpropyl) -4- (hydroxymethyl) phenol
Molecular Formula
C22H31NO2
Molecular Weight
341.49
Target Alternative Name
Tolterodine
Product Name Synonym
(S) -2- (3- (diisopropylamino) -1-phenylpropyl) -4- (hydroxymethyl) phenol

Chemical Information

(S)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol
CAS Number260389-90-0
PubChem CID12972417
IUPAC Name2-[(1S)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
Molecular FormulaC22H31NO2
Molecular Weight341.5
XLogP4.4
Topological Polar Surface Area43.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity357
SMILES
CC(C)N(CC[C@@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
InChI
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m0/s1
InChIKey
DUXZAXCGJSBGDW-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(hydroxymethyl)phenol
CAS: 260389-90-0
CID: 12972417
Formula: C22H31NO2
MW: 341.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass341.235479232
Monoisotopic Mass341.235479232
Topological Polar Surface Area43.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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