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N,N-Dimethyl-1,4-Butanediamine
CAS: 3529-10-0 | C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3529-10-0
Molecular Formula:
C6H16N2
Molecular Weight:
116.20800000000001 g/mol
Names and Synonyms:
N,N-Dimethyl-1,4-Butanediamine
1,4-Butanediamine, N1,N1-dimethyl-
1,4-Butanediamine, N,N-dimethyl-
N1,N1-Dimethyl-1,4-butanediamine
Dimethylaminobutylamine
N,N-Dimethyl-1,4-butanediamine
4-(Dimethylamino)butylamine
N,N-Dimethylputrescine
N,N-Dimethyltetramethylenediamine
4-(N,N-Dimethylamino)butylamine
1-Amino-4-(dimethylamino)butane
N-(4-Aminobutyl)-N,N-dimethylamine
4-(Dimethylamino)-1-butylamine
N′,N′-Dimethylbutane-1,4-diamine
(4-Aminobutyl)dimethylamine
N,N-Dimethylbutanediamine
4-Dimethylaminobutan-1-amine
Identifiers:
SMILES:
CN(C)CCCCN
InChI:
InChI=1S/C6H16N2/c1-8(2)6-4-3-5-7/h3-7H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.20800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.13134851199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.28690000000000004 | RDKit |
| molecular_mass | 116.21 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database |
| cas-boiling-point | 49-50 °C @ Press: 7 Torr None | Legacy Database |
| cas-canonical-smile | NCCCCN(C)C None | Legacy Database |
| cas-density | 0.8179 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H16N2/c1-8(2)6-4-3-5-7/h3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GCOWZPRIMFGIDQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N,N-Dimethyl-1,4-butanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.842399999999984 | RDKit |
