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Molecule
2,5-Hexanediamine, 1,6-Diphenyl-, Hydrochloride (1:2), (2R,5R)-
CAS: 1247119-31-8 · C18H26Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1247119-31-8
- Molecular Formula
- C18H26Cl2N2
- Molecular Mass
- 341.33 g/mol
Identifiers
CAS Registry Number
1247119-31-8
SMILES
Cl.Cl.N[C@H](CC[C@@H](N)Cc1ccccc1)Cc1ccccc1
InChI Key
XTTBTZPGZLVADL-RKDOVGOJSA-N
InChI
InChI=1S/C18H24N2.2ClH/c19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;;/h1-10,17-18H,11-14,19-20H2;2*1H/t17-,18-;;/m1../s1
Names and Synonyms
- 2,5-Hexanediamine, 1,6-Diphenyl-, Hydrochloride (1:2), (2R,5R)- Systematic Name
- 2,5-Hexanediamine, 1,6-diphenyl-, hydrochloride (1:2), (2R,5R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.33 g/mol | CAS Common Chemistry |
| 341.3260000000001 g/mol | RDKit | |
| 341.326 g/mol | RDKit | |
| 341.32 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC(CC=1C=CC=CC1)CCC(N)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N2.2ClH/c19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;;/h1-10,17-18H,11-14,19-20H2;2*1H/t17-,18-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XTTBTZPGZLVADL-RKDOVGOJSA-N | CAS Common Chemistry |
| Name | 2,5-Hexanediamine, 1,6-diphenyl-, hydrochloride (1:2), (2R,5R)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.750200000000003 | RDKit |
| 3.7502 | RDKit | |
| Molar Refractivity | 99.97280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 340.147304192 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 = 341.33 g/mol. Edit any field — others recompute live.
