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1-(4-Methoxyphenyl)Ethylamine
CAS: 6298-96-0 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6298-96-0
Molecular Formula:
C9H13NO
Molecular Weight:
151.209 g/mol
Names and Synonyms:
1-(4-Methoxyphenyl)Ethylamine
1-(4-Methoxyphenyl)ethanamine
1-(4-Methoxyphenyl)ethan-1-amine
α-Methyl-4-methoxybenzylamine
(±)-1-(4-Methoxyphenyl)ethylamine
NSC 42442
p-Methoxy-α-methylbenzylamine
1-(p-Methoxyphenyl)ethylamine
α-Methyl-4-methoxybenzenemethanamine
α-(p-Methoxyphenyl)ethylamine
α-Methyl-p-methoxybenzylamine
(±)-p-Methoxy-α-phenylethylamine
(±)-α-(p-Methoxyphenyl)ethylamine
(±)-p-Methoxy-α-methylbenzylamine
p-Methoxy-α-phenylethylamine
1-(4-Methoxyphenyl)ethylamine
4-Methoxy-α-methylbenzenemethanamine
Benzylamine, p-methoxy-α-methyl-
Benzenemethanamine, 4-methoxy-α-methyl-
Identifiers:
SMILES:
COc1ccc(C(C)N)cc1
InChI:
InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.21 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database | |
| cas-boiling-point | 125-126 °C @ Press: 16 Torr | Legacy Database | |
| cas-canonical-smile | O(C1=CC=C(C=C1)C(N)C)C | Legacy Database | |
| cas-density | 1.0308 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JTDGKQNNPKXKII-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(4-Methoxyphenyl)ethylamine | Legacy Database | |
| LogP | 1.7148999999999999 | RDKit | |
| Molecular | Molecular Weight | 151.209 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 35.25 Ų | RDKit |
| Molar | Molar Refractivity | 45.596400000000024 | RDKit |
