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Molecule
3-Piperidinamine, 1-Methyl-, Hydrochloride (1:2)
CAS: 894808-73-2 · C6H16Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 894808-73-2
- Molecular Formula
- C6H16Cl2N2
- Molecular Mass
- 187.11 g/mol
Identifiers
CAS Registry Number
894808-73-2
SMILES
CN1CCCC(N)C1.Cl.Cl
InChI Key
LUOGVMPUQUBQTC-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2.2ClH/c1-8-4-2-3-6(7)5-8;;/h6H,2-5,7H2,1H3;2*1H
Names and Synonyms
- 3-Piperidinamine, 1-Methyl-, Hydrochloride (1:2) Synonym
- 3-Piperidinamine, 1-methyl-, hydrochloride (1:2) Synonym
- 3-Piperidinamine, 1-methyl-, dihydrochloride Synonym
- 3-Amino-N-methylpiperidine dihydrochloride Synonym
- (1-Methylpiperidin-3-yl)amine dihydrochloride Synonym
- 3-Amino-1-methylpiperidine dihydrochloride Synonym
- 1-Methylpiperidin-3-amine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.11 g/mol | CAS Common Chemistry |
| 187.11400000000003 g/mol | RDKit | |
| 187.114 g/mol | RDKit | |
| 187.108 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2.2ClH/c1-8-4-2-3-6(7)5-8;;/h6H,2-5,7H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LUOGVMPUQUBQTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Piperidinamine, 1-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 0.8828999999999998 | RDKit |
| 0.8829 | RDKit | |
| Molar Refractivity | 49.20240000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.06905387199998 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 = 187.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16Cl2N2.
