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Molecule
1-(4-Amino-3-Methoxyphenyl)-N,N-Dimethyl-4-Piperidinamine
CAS: 1089279-91-3 · C14H23N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1089279-91-3
- Molecular Formula
- C14H23N3O
- Molecular Mass
- 249.36 g/mol
Identifiers
CAS Registry Number
1089279-91-3
SMILES
COc1cc(N2CCC(N(C)C)CC2)ccc1N
InChI Key
STOCRCLYMPKTEC-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4-Amino-3-Methoxyphenyl)-N,N-Dimethyl-4-Piperidinamine Synonym
- 4-Piperidinamine, 1-(4-amino-3-methoxyphenyl)-N,N-dimethyl- Synonym
- 1-(4-Amino-3-methoxyphenyl)-N,N-dimethyl-4-piperidinamine Synonym
- 1-[4-Amino-3-(methyloxy)phenyl]-N,N-dimethyl-4-piperidinamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.36 g/mol | CAS Common Chemistry |
| 249.35799999999998 g/mol | RDKit | |
| 249.358 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 |
| 41.73 Ų | RDKit | |
| 41.27 Ų | chempirical lib | |
| LogP | 1.8078 | RDKit |
| Molar Refractivity | 76.32840000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 249.18411235599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 249.36 g/mol. Edit any field — others recompute live.
