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Molecule
N1,N1-Dimethyl-N2-(Phenylmethyl)-1,2-Ethanediamine
CAS: 103-55-9 · C11H18N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-55-9
- Molecular Formula
- C11H18N2
- Molecular Mass
- 178.28 g/mol
Identifiers
CAS Registry Number
103-55-9
SMILES
CN(C)CCNCc1ccccc1
InChI Key
LLSJAFHDYCTFCM-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2/c1-13(2)9-8-12-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
Names and Synonyms
- N1,N1-Dimethyl-N2-(Phenylmethyl)-1,2-Ethanediamine Synonym
- 1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)- Synonym
- Ethylenediamine, N′-benzyl-N,N-dimethyl- Synonym
- 1,2-Ethanediamine, N,N-dimethyl-N′-(phenylmethyl)- Synonym
- N1,N1-Dimethyl-N2-(phenylmethyl)-1,2-ethanediamine Synonym
- N′-Benzyl-N,N-dimethylethylenediamine Synonym
- N,N-Dimethyl-N′-benzylethylenediamine Synonym
- Benzyl[2-(dimethylamino)ethyl]amine Synonym
- N-Benzyl-N′,N′-dimethylethylenediamine Synonym
- NSC 111162 Synonym
- NSC 118969 Synonym
- 2-Benzylaminoethyldimethylamine Synonym
- N-Benzyl-N-(2-dimethylaminoethyl)amine Synonym
- N′-Benzyl-N,N-dimethylethane-1,2-diamine Synonym
- N,N-Dimethyl-N′-benzyl-1,2-diaminoethane Synonym
- N,N-Dimethyl-N′-phenylmethyl-1,2-ethanediamine Synonym
- N-Benzyl-N′,N′-dimethylethane-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.28 g/mol | CAS Common Chemistry |
| 178.27900000000002 g/mol | RDKit | |
| 178.279 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CNCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2/c1-13(2)9-8-12-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLSJAFHDYCTFCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1,N1-Dimethyl-N2-(phenylmethyl)-1,2-ethanediamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.3377999999999994 | RDKit |
| 1.3378 | RDKit | |
| Molar Refractivity | 56.70270000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 178.146998576 g/mol | RDKit |
| Boiling Point | 128-132 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 178.28 g/mol. Edit any field — others recompute live.
