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(1-Methylpiperidin-4-Yl)Methanamine
CAS: 7149-42-0 | C7H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7149-42-0
Molecular Formula:
C7H16N2
Molecular Weight:
128.219 g/mol
Names and Synonyms:
(1-Methylpiperidin-4-Yl)Methanamine
4-Piperidinemethanamine, 1-methyl-
Piperidine, 4-(aminomethyl)-1-methyl-
1-Methyl-4-piperidinemethanamine
4-Aminomethyl-1-methylpiperidine
NSC 72092
1-Methyl-4-(aminomethyl)piperidine
1-(1-Methylpiperidin-4-yl)methanamine
(1-Methylpiperidin-4-yl)methanamine
[(1-Methylpiperidin-4-yl)methyl]amine
(1-Methyl-4-piperidyl)methanamine
(1-Methylpiperidin-4-yl)methaneamine
Identifiers:
SMILES:
CN1CCC(CN)CC1
InChI:
InChI=1S/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3
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 | 128.22 g/mol | Legacy Database |
| cas-boiling-point | 80-81 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | NCC1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AGTPSAZJSOQXHJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (1-Methylpiperidin-4-yl)methanamine None | Legacy Database |
| LogP | 0.2868999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.131348512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.2754 | RDKit |
