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Molecule
Benzenepropanamine, 2-Methoxy-5-Methyl-N,N-Bis(1-Methylethyl)-Γ-Phenyl-, (2E)-2-Butenedioate (1:1)
CAS: 124935-89-3 · C27H37NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124935-89-3
- Molecular Formula
- C27H37NO5
- Molecular Mass
- 455.60 g/mol
Identifiers
CAS Registry Number
124935-89-3
SMILES
COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.O=C(O)/C=C/C(=O)O
InChI Key
GRLOWKNORGTWSK-WLHGVMLRSA-N
InChI
InChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Names and Synonyms
- Benzenepropanamine, 2-Methoxy-5-Methyl-N,N-Bis(1-Methylethyl)-Γ-Phenyl-, (2E)-2-Butenedioate (1:1) Systematic Name
- Benzenepropanamine, 2-methoxy-5-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, (2E)-2-butenedioate (1:1) Synonym
- Benzenepropanamine, 2-methoxy-5-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, (E)-2-butenedioate (1:1) Synonym
- 2-Methoxy-5-methyl-n,n-bis(1-methylethyl)-gamma-phenylbenzenepropanamine fumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.60 g/mol | CAS Common Chemistry |
| 455.59500000000014 g/mol | RDKit | |
| 455.595 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O(C1=CC=C(C=C1C(C=2C=CC=CC2)CCN(C(C)C)C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H33NO.C4H4O4/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;5-3(6)1-2-4(7)8/h7-13,16-18,21H,14-15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=GRLOWKNORGTWSK-WLHGVMLRSA-N | CAS Common Chemistry |
| Name | Benzenepropanamine, 2-methoxy-5-methyl-N,N-bis(1-methylethyl)-γ-phenyl-, (2E)-2-butenedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 5.356220000000004 | RDKit |
| 5.3562 | RDKit | |
| 5.63 | chempirical lib | |
| Molar Refractivity | 132.02260000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4074 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 455.2671732839999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 455.60 g/mol. Edit any field — others recompute live.
