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N,N-Dimethyl-5-(Phenylmethoxy)-1H-Indole-3-Methanamine
CAS: 1453-97-0 | C18H20N2O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1453-97-0
Molecular Formula:
C18H20N2O
Molecular Mass:
280.37 g/mol
Names and Synonyms:
N,N-Dimethyl-5-(Phenylmethoxy)-1H-Indole-3-Methanamine
1H-Indole-3-methanamine, N,N-dimethyl-5-(phenylmethoxy)-
Indole, 5-(benzyloxy)-3-[(dimethylamino)methyl]-
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
5-Benzyloxygramine
NSC 17819
5-Benzyloxy-3-(dimethylaminomethyl)indole
1-(5-(Benzyloxy)-1H-indol-3-yl)-N,N-dimethylmethanamine
Identifiers:
SMILES:
CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
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
Key Properties
Melting Point
138 °C
CAS Common Chemistry
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 | 280.37 g/mol | CAS Common Chemistry |
| 280.371 g/mol | RDKit | |
| 280.15756325999996 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 86.46370000000005 | RDKit |
