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Molecule
2C-I
CAS: 69587-11-7 · C10H14INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69587-11-7
- Molecular Formula
- C10H14INO2
- Molecular Mass
- 307.13 g/mol
Identifiers
CAS Registry Number
69587-11-7
SMILES
COc1cc(CCN)c(OC)cc1I
InChI Key
PQHQBRJAAZQXHL-UHFFFAOYSA-N
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
Names and Synonyms
- 2C-I Systematic Name
- Benzeneethanamine, 4-iodo-2,5-dimethoxy- Synonym
- 4-Iodo-2,5-dimethoxybenzeneethanamine Synonym
- 2,5-Dimethoxy-4-iodophenethylamine Synonym
- 2C-I Synonym
- 4-Iodo-2,5-dimethoxyphenethylamine Synonym
- 4-Iodo-2,5-dimethoxy-β-phenethylamine Synonym
- 2-(4-Iodo-2,5-dimethoxyphenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.13 g/mol | CAS Common Chemistry |
| 307.131 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 |
| 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 |
| 44.48 Ų | RDKit | |
| LogP | 1.8096 | RDKit |
| Molar Refractivity | 65.02140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 307.00692668799996 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.
External Resources
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MW = 307.13 g/mol. Edit any field — others recompute live.
