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Molecule
3-Methyl-N,N-Bis(3-Methylbutyl)-1-Butanamine
CAS: 645-41-0 · C15H33N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-41-0
- Molecular Formula
- C15H33N
- Molecular Mass
- 227.44 g/mol
Identifiers
CAS Registry Number
645-41-0
SMILES
CC(C)CCN(CCC(C)C)CCC(C)C
InChI Key
QKVUSSUOYHTOFQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3
Names and Synonyms
- 3-Methyl-N,N-Bis(3-Methylbutyl)-1-Butanamine Synonym
- 1-Butanamine, 3-methyl-N,N-bis(3-methylbutyl)- Synonym
- Triisopentylamine Synonym
- 3-Methyl-N,N-bis(3-methylbutyl)-1-butanamine Synonym
- Tri(3-methylbutyl)amine Synonym
- Triisoamylamine Synonym
- Tris(3-methylbutyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.44 g/mol | CAS Common Chemistry |
| 227.43599999999998 g/mol | RDKit | |
| 227.436 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCC(C)C)(CCC(C)C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKVUSSUOYHTOFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-N,N-bis(3-methylbutyl)-1-butanamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.426700000000004 | RDKit |
| 4.4267 | RDKit | |
| Molar Refractivity | 74.80500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.261300056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 227.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H33N.
