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N-Benzyl-1,3-Propanediamine
CAS: 13910-48-0 | C10H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13910-48-0
Molecular Formula:
C10H16N2
Molecular Mass:
164.25 g/mol
Names and Synonyms:
N-Benzyl-1,3-Propanediamine
1,3-Propanediamine, N1-(phenylmethyl)-
1,3-Propanediamine, N-benzyl-
1,3-Propanediamine, N-(phenylmethyl)-
Benzylamine, N-(3-aminopropyl)-
N1-(Phenylmethyl)-1,3-propanediamine
1-Benzylamino-3-aminopropane
N-Benzylpropylenediamine
N-(Phenylmethyl)-1,3-propanediamine
N-Benzyl-1,3-diaminopropane
N-Benzyl-1,3-propanediamine
N-Benzyl-1,3-propylenediamine
3-(Benzylamino)propylamine
N-Benzyltrimethylenediamine
3-(Benzylamino)propanamine
N-(3-Aminopropyl)benzylamine
(3-Aminopropyl)(benzyl)amine
Identifiers:
SMILES:
NCCCNCc1ccccc1
InChI:
InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2
Key Properties
Boiling Point
98-102 °C @ Press: 1 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 | 164.25 g/mol | CAS Common Chemistry |
| 164.25199999999998 g/mol | RDKit | |
| 164.131348512 g/mol | RDKit | |
| Boiling Point | 98-102 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | NCCCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RFLHDXQRFPJPRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Benzyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 1.1249999999999996 | RDKit |
| Molar Refractivity | 51.820100000000025 | RDKit |
