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Molecule
N-Benzyl-1,3-Propanediamine
CAS: 13910-48-0 · C10H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13910-48-0
- Molecular Formula
- C10H16N2
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
13910-48-0
SMILES
NCCCNCc1ccccc1
InChI Key
RFLHDXQRFPJPRR-UHFFFAOYSA-N
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
Names and Synonyms
- N-Benzyl-1,3-Propanediamine Systematic Name
- 1,3-Propanediamine, N1-(phenylmethyl)- Synonym
- 1,3-Propanediamine, N-benzyl- Synonym
- 1,3-Propanediamine, N-(phenylmethyl)- Synonym
- Benzylamine, N-(3-aminopropyl)- Synonym
- N1-(Phenylmethyl)-1,3-propanediamine Synonym
- 1-Benzylamino-3-aminopropane Synonym
- N-Benzylpropylenediamine Synonym
- N-(Phenylmethyl)-1,3-propanediamine Synonym
- N-Benzyl-1,3-diaminopropane Synonym
- N-Benzyl-1,3-propanediamine Synonym
- N-Benzyl-1,3-propylenediamine Synonym
- 3-(Benzylamino)propylamine Synonym
- N-Benzyltrimethylenediamine Synonym
- 3-(Benzylamino)propanamine Synonym
- N-(3-Aminopropyl)benzylamine Synonym
- (3-Aminopropyl)(benzyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.25199999999998 g/mol | RDKit | |
| 164.252 g/mol | RDKit | |
| 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 |
| 1.125 | RDKit | |
| Molar Refractivity | 51.820100000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 164.131348512 g/mol | RDKit |
| Boiling Point | 98-102 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 164.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16N2.
