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Butanimidamide, Hydrochloride (1:1)
CAS: 3020-81-3 | C4H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3020-81-3
Molecular Formula:
C4H11ClN2
Molecular Weight:
122.599 g/mol
Names and Synonyms:
Butanimidamide, Hydrochloride (1:1)
Butanimidamide, hydrochloride (1:1)
Butyramidine, monohydrochloride
Butanimidamide, monohydrochloride
Butyramidine, hydrochloride
Butanimidamide hydrochloride
Butanamidine hydrochloride
Identifiers:
SMILES:
CCCC(=N)N.Cl
InChI:
InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.599 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.06107603199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.14427 | RDKit |
| molecular_mass | 122.60 g/mol | Legacy Database |
| cas-canonical-smile | Cl.N=C(N)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H None | Legacy Database |
| cas-inchi-key | InChIKey=STYCVEYASXULRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107-108 °C None | Legacy Database |
| cas-name | Butanimidamide, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.0701 | RDKit |
