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2C-I
CAS: 69587-11-7 | C10H14INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69587-11-7
Molecular Formula:
C10H14INO2
Molecular Mass:
307.13 g/mol
Names and Synonyms:
2C-I
Benzeneethanamine, 4-iodo-2,5-dimethoxy-
4-Iodo-2,5-dimethoxybenzeneethanamine
2,5-Dimethoxy-4-iodophenethylamine
2C-I
4-Iodo-2,5-dimethoxyphenethylamine
4-Iodo-2,5-dimethoxy-β-phenethylamine
2-(4-Iodo-2,5-dimethoxyphenyl)ethan-1-amine
Identifiers:
SMILES:
COc1cc(CCN)c(OC)cc1I
InChI:
InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
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 | 307.13 g/mol | CAS Common Chemistry |
| 307.131 g/mol | RDKit | |
| 307.00692668799996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2C-I | CAS Common Chemistry |
| Canonical SMILES | IC=1C=C(OC)C(=CC1OC)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQHQBRJAAZQXHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethoxy-4-iodophenethylamine | CAS Common Chemistry |
| 2C-I | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.8096 | RDKit |
| Molar Refractivity | 65.02140000000003 | RDKit |
