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Molecule
N,N-Dimethyl-5-(Phenylmethoxy)-1H-Indole-3-Methanamine
CAS: 1453-97-0 · C18H20N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1453-97-0
- Molecular Formula
- C18H20N2O
- Molecular Mass
- 280.37 g/mol
Identifiers
CAS Registry Number
1453-97-0
SMILES
CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChI Key
POTVAILTNPOQJH-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3
Names and Synonyms
- N,N-Dimethyl-5-(Phenylmethoxy)-1H-Indole-3-Methanamine Synonym
- 1H-Indole-3-methanamine, N,N-dimethyl-5-(phenylmethoxy)- Synonym
- Indole, 5-(benzyloxy)-3-[(dimethylamino)methyl]- Synonym
- N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine Synonym
- 5-Benzyloxygramine Synonym
- NSC 17819 Synonym
- 5-Benzyloxy-3-(dimethylaminomethyl)indole Synonym
- 1-(5-(Benzyloxy)-1H-indol-3-yl)-N,N-dimethylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.37 g/mol | CAS Common Chemistry |
| 280.371 g/mol | RDKit | |
| 281.379 g/mol | chempirical lib | |
| Canonical SMILES | O(C=1C=CC=2NC=C(C2C1)CN(C)C)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POTVAILTNPOQJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.26 Ų | RDKit |
| LogP | 3.808500000000002 | RDKit |
| 3.8085 | RDKit | |
| Molar Refractivity | 86.46370000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 280.15756325999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 280.37 g/mol. Edit any field — others recompute live.
