5-Hydroxymethyltolterodine

C22H31NO2CAS 207679-81-0341.50 g/mol

Open in Covalent MOL file
NHOOH
AlcoholPhenolTertiary amine

Properties

Molecular formula
C22H31NO2
Molar mass
341.50 g/mol
Exact mass
341.2355 Da
logP
4.53Crippen estimate
Polar surface area
43.7 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
8
Stereocentres
Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number
207679-81-0
SMILES
CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C
InChIKey
DUXZAXCGJSBGDW-HXUWFJFHSA-N
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-/m1/s1

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Names and synonyms

8 names
  • Benzenemethanol, 3-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxy-
  • 3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-hydroxybenzenemethanol
  • PNU 200577
  • (+)-N,N-Diisopropyl-3-(2-hydroxy-5-hydroxymethylphenyl)-3-phenylpropylamine
  • Desfesoterodine
  • SPM 7605
  • (R)-(+)-2-(3-Diisopropylamino-1-phenylpropyl)-4-hydroxymethylphenol
  • 2-[(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol

Work with 5-Hydroxymethyltolterodine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-(3-(Di(propan-2-yl)amino)-1-phenylpropyl)-4-(hydroxymethyl)phenol200801-70-3Stereo not defined

Similar compounds

2-[3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol124936-74-971 % similar Tolterodine124937-51-571 % similar Tolterodine tartrate124937-52-657 % similar Fesoterodine fumarate286930-03-855 % similar 2-Methoxy-5-methyl-n,n-bis(1-methylethyl)-gamma-phenylbenzenepropanamine fumarate124935-89-341 % similar 3,4-Dihydroxybenzyl alcohol3897-89-038 % similar Vanillyl alcohol498-00-035 % similar 3-Bromo-4-hydroxybenzenemethanol29922-56-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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