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1-(4-Amino-3-Methoxyphenyl)-N,N-Dimethyl-4-Piperidinamine
CAS: 1089279-91-3 | C14H23N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1089279-91-3
Molecular Formula:
C14H23N3O
Molecular Mass:
249.36 g/mol
Names and Synonyms:
1-(4-Amino-3-Methoxyphenyl)-N,N-Dimethyl-4-Piperidinamine
4-Piperidinamine, 1-(4-amino-3-methoxyphenyl)-N,N-dimethyl-
1-(4-Amino-3-methoxyphenyl)-N,N-dimethyl-4-piperidinamine
1-[4-Amino-3-(methyloxy)phenyl]-N,N-dimethyl-4-piperidinamine
Identifiers:
SMILES:
COc1cc(N2CCC(N(C)C)CC2)ccc1N
InChI:
InChI=1S/C14H23N3O/c1-16(2)11-6-8-17(9-7-11)12-4-5-13(15)14(10-12)18-3/h4-5,10-11H,6-9,15H2,1-3H3
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.36 g/mol | CAS Common Chemistry |
| 249.35799999999998 g/mol | RDKit | |
| 249.18411235599999 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC(=CC=C1N)N2CCC(N(C)C)CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O/c1-16(2)11-6-8-17(9-7-11)12-4-5-13(15)14(10-12)18-3/h4-5,10-11H,6-9,15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STOCRCLYMPKTEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Amino-3-methoxyphenyl)-N,N-dimethyl-4-piperidinamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.730000000000004 Ų | RDKit |
| LogP | 1.8078 | RDKit |
| Molar Refractivity | 76.32840000000004 | RDKit |
