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Molecule
3-(Aminomethyl)Piperidine
CAS: 23099-21-0 · C6H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23099-21-0
- Molecular Formula
- C6H14N2
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
23099-21-0
SMILES
NCC1CCCNC1
InChI Key
IPOVLZSJBYKHHU-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2
Names and Synonyms
- 3-(Aminomethyl)Piperidine Systematic Name
- 3-Piperidinemethanamine Synonym
- Piperidine, 3-(aminomethyl)- Synonym
- 3-(Aminomethyl)piperidine Synonym
- (3-Piperidinylmethyl)amine Synonym
- 1-(Piperidin-3-yl)methanamine Synonym
- (Piperidin-3-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.192 g/mol | RDKit | |
| Canonical SMILES | NCC1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IPOVLZSJBYKHHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Aminomethyl)piperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | -0.05529999999999963 | RDKit |
| -0.0553 | RDKit | |
| Molar Refractivity | 34.6481 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.11569844799999 g/mol | RDKit |
| Boiling Point | 89 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 114.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2.
