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N-Benzylethylenediamine
CAS: 4152-09-4 | C9H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4152-09-4
Molecular Formula:
C9H14N2
Molecular Mass:
150.23 g/mol
Names and Synonyms:
N-Benzylethylenediamine
1,2-Ethanediamine, N1-(phenylmethyl)-
Ethylenediamine, N-benzyl-
1,2-Ethanediamine, N-(phenylmethyl)-
N1-(Phenylmethyl)-1,2-ethanediamine
N-Benzylethylenediamine
N-Benzyl-1,2-ethanediamine
N-Benzyl-1,2-diaminoethane
N-Benzylethanediamine
N-(Phenylmethyl)-1,2-ethanediamine
1-Amino-2-(N-benzylamino)ethane
N-Benzyl-1,2-ethylenediamine
NSC 18480
2-(Benzylamino)ethylamine
(2-Aminoethyl)(benzyl)amine
Identifiers:
SMILES:
NCCNCc1ccccc1
InChI:
InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
Key Properties
Boiling Point
100 °C @ Press: 4 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 | 150.23 g/mol | CAS Common Chemistry |
| 150.225 g/mol | RDKit | |
| 150.115698448 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ACYBVNYNIZTUIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Benzylethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 0.7348999999999992 | RDKit |
| Molar Refractivity | 47.20310000000002 | RDKit |
