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3-(Aminomethyl)Piperidine
CAS: 23099-21-0 | C6H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23099-21-0
Molecular Formula:
C6H14N2
Molecular Weight:
114.19200000000001 g/mol
Names and Synonyms:
3-(Aminomethyl)Piperidine
(Piperidin-3-yl)methanamine
1-(Piperidin-3-yl)methanamine
(3-Piperidinylmethyl)amine
3-(Aminomethyl)piperidine
Piperidine, 3-(aminomethyl)-
3-Piperidinemethanamine
Identifiers:
SMILES:
NCC1CCCNC1
InChI:
InChI=1S/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.19 g/mol | Legacy Database |
| cas-boiling-point | 89 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | NCC1CNCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IPOVLZSJBYKHHU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Aminomethyl)piperidine None | Legacy Database |
| LogP | -0.05529999999999963 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.19200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.6481 | RDKit |
