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Molecule
N1,N1-Dibutyl-1,3-Propanediamine
CAS: 102-83-0 · C11H26N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-83-0
- Molecular Formula
- C11H26N2
- Molecular Mass
- 186.34 g/mol
Identifiers
CAS Registry Number
102-83-0
SMILES
CCCCN(CCCC)CCCN
InChI Key
KYCGURZGBKFEQB-UHFFFAOYSA-N
InChI
InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3
Names and Synonyms
- N1,N1-Dibutyl-1,3-Propanediamine Systematic Name
- 1,3-Propanediamine, N1,N1-dibutyl- Synonym
- 1,3-Propanediamine, N,N-dibutyl- Synonym
- N1,N1-Dibutyl-1,3-propanediamine Synonym
- N,N-Dibutyl-1,3-propanediamine Synonym
- N,N-Dibutyltrimethylenediamine Synonym
- N,N-Dibutylaminopropylamine Synonym
- 3-(Dibutylamino)propylamine Synonym
- N,N-Dibutyl-1,3-diaminopropane Synonym
- 3-(Dibutylamino)-1-propylamine Synonym
- NSC 6333 Synonym
- NSC 7777 Synonym
- 3-(N,N-Di-n-butylamino)-1-aminopropane Synonym
- N-Aminopropyl-N,N-dibutylamine Synonym
- (3-Aminopropyl)dibutylamine Synonym
- 1,3-Propanediamine N1,N1-dibutyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.34 g/mol | CAS Common Chemistry |
| 186.34299999999993 g/mol | RDKit | |
| 186.343 g/mol | RDKit | |
| Canonical SMILES | NCCCN(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYCGURZGBKFEQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1,N1-Dibutyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.2374 | RDKit |
| Molar Refractivity | 59.92740000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 186.20959883199998 g/mol | RDKit |
| Boiling Point | 121 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 186.34 g/mol. Edit any field — others recompute live.
