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5-Hydroxymethyltolterodine
CAS: 207679-81-0 | C22H31NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
207679-81-0
Molecular Formula:
C22H31NO2
Molecular Mass:
341.50 g/mol
Names and Synonyms:
5-Hydroxymethyltolterodine
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
5-Hydroxymethyltolterodine
(+)-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
Identifiers:
SMILES:
CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)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-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.50 g/mol | CAS Common Chemistry |
| 341.49500000000006 g/mol | RDKit | |
| 341.235479232 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DUXZAXCGJSBGDW-HXUWFJFHSA-N | CAS Common Chemistry |
| Name | 5-Hydroxymethyltolterodine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 4.525300000000004 | RDKit |
| Molar Refractivity | 103.90960000000007 | RDKit |
