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Molecule
N,N-Diethyl-2-[[4-(1-Methylethoxy)Phenyl]Methyl]-5-Nitro-1H-Benzimidazole-1-Ethanamine
CAS: 14188-81-9 · C23H30N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14188-81-9
- Molecular Formula
- C23H30N4O3
- Molecular Mass
- 410.52 g/mol
Identifiers
CAS Registry Number
14188-81-9
SMILES
CCN(CC)CCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
InChI Key
OIOQREYBGDAYGT-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3
Names and Synonyms
- N,N-Diethyl-2-[[4-(1-Methylethoxy)Phenyl]Methyl]-5-Nitro-1H-Benzimidazole-1-Ethanamine Systematic Name
- 1H-Benzimidazole-1-ethanamine, N,N-diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro- Synonym
- Benzimidazole, 1-[2-(diethylamino)ethyl]-2-(p-isopropoxybenzyl)-5-nitro- Synonym
- N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine Synonym
- Isotonitazene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.52 g/mol | CAS Common Chemistry |
| 410.51800000000014 g/mol | RDKit | |
| 410.518 g/mol | RDKit | |
| 411.526 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC2=C(N=C(N2CCN(CC)CC)CC3=CC=C(OC(C)C)C=C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIOQREYBGDAYGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diethyl-2-[[4-(1-methylethoxy)phenyl]methyl]-5-nitro-1H-benzimidazole-1-ethanamine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 73.42999999999999 Ų | RDKit |
| 73.43 Ų | RDKit | |
| 74.9 Ų | chempirical lib | |
| LogP | 4.664300000000004 | RDKit |
| 4.6643 | RDKit | |
| Molar Refractivity | 119.18740000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| Exact Mass | 410.23179081999996 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 |
|---|
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 = 410.52 g/mol. Edit any field — others recompute live.
