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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 Mass:
149.24 g/mol
Names and Synonyms:
Isopropylbenzylamine
Benzenemethanamine, N-(1-methylethyl)-
Benzylamine, N-isopropyl-
N-(1-Methylethyl)benzenemethanamine
N-Isopropylbenzylamine
Benzylisopropylamine
N-Benzyl-N-isopropylamine
N-Benzylisopropylamine
Isopropylbenzylamine
NSC 60295
N-Benzylpropan-2-amine
N-Isopropyl-N-benzylamine
(1-Methylethyl)(phenylmethyl)amine
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
Key Properties
Boiling Point
200 °C
CAS Common Chemistry
Melting Point
103-104 °C
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 | 149.24 g/mol | CAS Common Chemistry |
| 149.237 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropylbenzylamine | CAS Common Chemistry |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYBKPDDZTNUNNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | Isopropylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.1845999999999997 | RDKit |
| Molar Refractivity | 48.41770000000003 | RDKit |
