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Molecule
(+)-1-Phenylpropylamine
CAS: 3082-64-2 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3082-64-2
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
3082-64-2
SMILES
CC[C@@H](N)c1ccccc1
InChI Key
AQFLVLHRZFLDDV-SECBINFHSA-N
InChI
InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m1/s1
Names and Synonyms
- (+)-1-Phenylpropylamine Synonym
- (R)-1-Phenylpropan-1-amine Synonym
- (R)-α-Ethylbenzylamine Synonym
- (1R)-1-Phenylpropan-1-amine Synonym
- Benzenemethanamine, α-ethyl-, (αR)- Synonym
- Benzylamine, α-ethyl-, (R)-(+)- Synonym
- Benzenemethanamine, α-ethyl-, (R)- Synonym
- Benzylamine, α-ethyl-, d- Synonym
- (αR)-α-Ethylbenzenemethanamine Synonym
- (+)-α-Phenylpropylamine Synonym
- (R)-(+)-α-Phenyl-1-propylamine Synonym
- (+)-1-Ethylbenzylamine Synonym
- (R)-(+)-1-Phenyl-1-propylamine Synonym
- (+)-1-Phenylpropylamine Synonym
- (R)-α-Phenylpropylamine Synonym
- (R)-1-Phenylpropylamine Synonym
- (R)-α-Ethylbenzylamine Synonym
- (R)-(+)-1-Phenylpropylamine Synonym
- (1R)-1-Phenylpropylamine Synonym
- (R)-1-Phenyl-1-propanamine Synonym
- (+)-((R)-1-Phenylpropyl)amine Synonym
- (1R)-1-Phenylpropan-1-amine Synonym
- (R)-(+)-α-Ethylbenzylamine Synonym
- (R)-1-Phenylpropanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Canonical SMILES | NC(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQFLVLHRZFLDDV-SECBINFHSA-N | CAS Common Chemistry |
| Name | (+)-1-Phenylpropylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0964 | RDKit |
| 2.08 | chempirical lib | |
| Molar Refractivity | 43.66140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
| Boiling Point | 100 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
