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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
Names and Synonyms:
N1,N1-Dibutyl-1,3-Propanediamine
1,3-Propanediamine, N1,N1-dibutyl-
1,3-Propanediamine, N,N-dibutyl-
N1,N1-Dibutyl-1,3-propanediamine
N,N-Dibutyl-1,3-propanediamine
N,N-Dibutyltrimethylenediamine
N,N-Dibutylaminopropylamine
3-(Dibutylamino)propylamine
N,N-Dibutyl-1,3-diaminopropane
3-(Dibutylamino)-1-propylamine
NSC 6333
NSC 7777
3-(N,N-Di-n-butylamino)-1-aminopropane
N-Aminopropyl-N,N-dibutylamine
(3-Aminopropyl)dibutylamine
1,3-Propanediamine N1,N1-dibutyl-
Identifiers:
SMILES:
CCCCN(CCCC)CCCN
InChI:
InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3
Key Properties
Boiling Point
121 °C @ Press: 20 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.34 g/mol | CAS Common Chemistry |
| 186.34299999999993 g/mol | RDKit | |
| 186.20959883199998 g/mol | RDKit | |
| Boiling Point | 121 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.2374 | RDKit |
| Molar Refractivity | 59.92740000000005 | RDKit |
