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(-)-1-Phenylpropylamine
CAS: 3789-59-1 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3789-59-1
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
(-)-1-Phenylpropylamine
Benzenemethanamine, α-ethyl-, (αS)-
Benzylamine, α-ethyl-, (S)-(-)-
Benzenemethanamine, α-ethyl-, (S)-
Benzylamine, α-ethyl-, l-
(αS)-α-Ethylbenzenemethanamine
(S)-(-)-α-Ethylbenzylamine
(S)-α-Ethylbenzylamine
(S)-1-Phenylpropylamine
(-)-1-Ethylbenzylamine
(S)-α-Phenylpropylamine
(S)-α-Ethylbenzenemethanamine
(-)-1-Phenylpropylamine
[(1S)-1-Phenylpropyl]amine
(1S)-1-Phenyl-1-propanamine
(-)-(S)-1-Phenylpropylamine
(S)-(-)-1-Phenylpropylamine
(S)-1-Phenylpropan-1-amine
(S)-(-)-1-Amino-1-phenylpropane
Identifiers:
SMILES:
CC[C@H](N)c1ccccc1
InChI:
InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/t9-/m0/s1
Key Properties
Boiling Point
87-90 °C @ Press: 15 Torr
CAS Common Chemistry
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 | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 87-90 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AQFLVLHRZFLDDV-VIFPVBQESA-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 |
| Molar Refractivity | 43.66140000000002 | RDKit |
