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Molecule
2,2-Dimethyl-1,3-Propanediamine
CAS: 7328-91-8 · C5H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7328-91-8
- Molecular Formula
- C5H14N2
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
7328-91-8
SMILES
CC(C)(CN)CN
InChI Key
DDHUNHGZUHZNKB-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3
Names and Synonyms
- 2,2-Dimethyl-1,3-Propanediamine Synonym
- 1,3-Propanediamine, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-1,3-propanediamine Synonym
- 2,2-Dimethyl-1,3-diaminopropane Synonym
- 1,3-Diamino-2,2-dimethylpropane Synonym
- 2,2-Dimethyltrimethylenediamine Synonym
- 1,2-Diamino-2,2-dimethylpropane Synonym
- NSC 17719 Synonym
- 2,2-Dimethyl-1,3-propylenediamine Synonym
- (3-Amino-2,2-dimethylpropyl)amine Synonym
- 2,2-Dimethylpropanediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.18100000000001 g/mol | RDKit | |
| 102.181 g/mol | RDKit | |
| Boiling Point | 77-78 °C | CAS Common Chemistry |
| Canonical SMILES | NCC(C)(C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDHUNHGZUHZNKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Dimethyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | -0.06999999999999951 | RDKit |
| -0.07 | RDKit | |
| Molar Refractivity | 31.889799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.11569844799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 102.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H14N2.
