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Molecule
N-Tert-Butoxycarbonyl-1,6-Diaminohexane Hydrochloride
CAS: 65915-94-8 · C11H25ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65915-94-8
- Molecular Formula
- C11H25ClN2O2
- Molecular Mass
- 252.79 g/mol
Identifiers
CAS Registry Number
65915-94-8
SMILES
CC(C)(C)OC(O)=NCCCCCCN.Cl
InChI Key
JSBWQIZQJOQPFN-UHFFFAOYSA-N
InChI
InChI=1S/C11H24N2O2.ClH/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h4-9,12H2,1-3H3,(H,13,14);1H
Names and Synonyms
- N-Tert-Butoxycarbonyl-1,6-Diaminohexane Hydrochloride Synonym
- Carbamic acid, N-(6-aminohexyl)-, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- Carbamic acid, (6-aminohexyl)-, 1,1-dimethylethyl ester, monohydrochloride Synonym
- N-tert-Butyloxycarbonyl-1,6-diaminohexane hydrochloride Synonym
- N-tert-Butoxycarbonyl-1,6-diaminohexane hydrochloride Synonym
- N-BOC-1,6-diaminohexane hydrochloride Synonym
- tert-Butyl N-(6-aminohexyl)carbamate hydrochloride Synonym
- N-BOC-hexane-1,6-diamine hydrochloride Synonym
- N-Boc-hexamethylenediamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.79 g/mol | CAS Common Chemistry |
| 252.78599999999992 g/mol | RDKit | |
| 252.786 g/mol | RDKit | |
| 252.783 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)NCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C11H24N2O2.ClH/c1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;/h4-9,12H2,1-3H3,(H,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=JSBWQIZQJOQPFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162.5-163.5 °C | CAS Common Chemistry |
| Name | N-tert-Butoxycarbonyl-1,6-diaminohexane hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 2.656400000000001 | RDKit |
| 2.6564 | RDKit | |
| Molar Refractivity | 70.53920000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 252.16045572 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 252.79 g/mol. Edit any field — others recompute live.
