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Molecule
Tolterodine
CAS: 124937-51-5 · C22H31NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124937-51-5
- Molecular Formula
- C22H31NO
- Molecular Mass
- 325.50 g/mol
Identifiers
CAS Registry Number
124937-51-5
SMILES
Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChI Key
OOGJQPCLVADCPB-HXUWFJFHSA-N
InChI
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
Names and Synonyms
- Tolterodine Common Name
- Phenol, 2-[(1R)-3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl- Synonym
- Phenol, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-, (R)- Synonym
- 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol Synonym
- Tolterodine Synonym
- Kabi 2234 Synonym
- PNU 200583 Synonym
- (+)-Tolterodine Synonym
- (R)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropanamine Synonym
- (R)-N,N-Diisopropyl-N-[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]amine Synonym
- (R)-Tolterodine Synonym
- (R)-(+)-Tolterodine Synonym
- (R)-(+)-N,N-Diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine Synonym
- 2-[(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol Synonym
- 2-[(1R)-3-[Bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.50 g/mol | CAS Common Chemistry |
| 325.496 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N | CAS Common Chemistry |
| Name | Tolterodine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 5.341420000000006 | RDKit |
| 5.3414 | RDKit | |
| 5.55 | chempirical lib | |
| Molar Refractivity | 102.72380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 325.240564612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 325.50 g/mol. Edit any field — others recompute live.
