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Molecule
Neopentylamine
CAS: 5813-64-9 · C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5813-64-9
- Molecular Formula
- C5H13N
- Molecular Mass
- 87.17 g/mol
Identifiers
CAS Registry Number
5813-64-9
SMILES
CC(C)(C)CN
InChI Key
XDIAMRVROCPPBK-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3
Names and Synonyms
- Neopentylamine Common Name
- 1-Propanamine, 2,2-dimethyl- Synonym
- Neopentylamine Synonym
- 2,2-Dimethyl-1-propanamine Synonym
- 2,2-Dimethylpropylamine Synonym
- 2,2-Dimethylpropanamine Synonym
- 2,2-Dimethyl-1-propylamine Synonym
- 1-Amino-2,2-dimethylpropane Synonym
- NSC 165660 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.17 g/mol | CAS Common Chemistry |
| 87.16600000000001 g/mol | RDKit | |
| 87.166 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7455 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neopentylamine | CAS Common Chemistry |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | NCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDIAMRVROCPPBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.4-82 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | Neopentylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 0.9912000000000001 | RDKit |
| 0.9912 | RDKit | |
| Molar Refractivity | 28.50939999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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Quick conversion
MW = 87.17 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N.
