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Isopropylbenzylamine
CAS: 102-97-6 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-97-6
Molecular Formula:
C10H15N
Molecular Weight:
149.237 g/mol
Names and Synonyms:
Isopropylbenzylamine
N-Benzylpropan-2-amine
N-Benzyl-N-isopropylamine
Benzylamine, N-isopropyl-
NSC 60295
N-Isopropylbenzylamine
Benzenemethanamine, N-(1-methylethyl)-
(1-Methylethyl)(phenylmethyl)amine
N-Isopropyl-N-benzylamine
Isopropylbenzylamine
Benzylisopropylamine
N-Benzylisopropylamine
N-(1-Methylethyl)benzenemethanamine
Identifiers:
SMILES:
CC(C)NCc1ccccc1
InChI:
InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.24 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isopropylbenzylamine None | Legacy Database |
| cas-boiling-point | 200 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)CNC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LYBKPDDZTNUNNM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 103-104 °C None | Legacy Database |
| cas-name | Isopropylbenzylamine None | Legacy Database |
| wikipedia-name | Isopropylbenzylamine None | Legacy Database |
| LogP | 2.1845999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.237 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.41770000000003 | RDKit |
