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4-(Aminomethyl)-1-Methyl-4-Piperidinol
CAS: 26228-68-2 | C7H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26228-68-2
Molecular Formula:
C7H16N2O
Molecular Weight:
144.218 g/mol
Names and Synonyms:
4-(Aminomethyl)-1-Methyl-4-Piperidinol
4-Piperidinol, 4-(aminomethyl)-1-methyl-
4-(Aminomethyl)-1-methyl-4-piperidinol
4-Amino-4-hydroxymethyl-1-methylpiperidine
4-Aminomethyl-4-hydroxy-1-methylpiperidine
4-Aminomethyl-1-methylpiperidin-4-ol
Identifiers:
SMILES:
CN1CCC(O)(CN)CC1
InChI:
InChI=1S/C7H16N2O/c1-9-4-2-7(10,6-8)3-5-9/h10H,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 | 144.22 g/mol | Legacy Database |
| cas-canonical-smile | OC1(CN)CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2O/c1-9-4-2-7(10,6-8)3-5-9/h10H,2-6,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JUHFGHWNBYGKCW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-(Aminomethyl)-1-methyl-4-piperidinol None | Legacy Database |
| LogP | -0.5981999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.218 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.126263132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 49.489999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.7352 | RDKit |
