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Molecule
Butanimidamide, Hydrochloride (1:1)
CAS: 3020-81-3 · C4H11ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3020-81-3
- Molecular Formula
- C4H11ClN2
- Molecular Mass
- 122.60 g/mol
Identifiers
CAS Registry Number
3020-81-3
SMILES
CCCC(=N)N.Cl
InChI Key
STYCVEYASXULRN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H
Names and Synonyms
- Butanimidamide, Hydrochloride (1:1) Synonym
- Butanimidamide, hydrochloride (1:1) Synonym
- Butyramidine, monohydrochloride Synonym
- Butanimidamide, monohydrochloride Synonym
- Butyramidine, hydrochloride Synonym
- Butanimidamide hydrochloride Synonym
- Butanamidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.60 g/mol | CAS Common Chemistry |
| 122.599 g/mol | RDKit | |
| 122.596 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=C(N)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=STYCVEYASXULRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | Butanimidamide, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| 49.87 Ų | RDKit | |
| LogP | 1.14427 | RDKit |
| 1.1443 | RDKit | |
| Molar Refractivity | 34.0701 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.06107603199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 122.60 g/mol. Edit any field — others recompute live.
