Secondary metabolite: Methanamine,N-(1-methylbutylidene)
Summary
Molecular formula: C6H13N
SMILES: CCC/C(=N/C)/CInChI: InChI=1S/C6H13N/c1-4-5-6(2)7-3/h4-5H2,1-3H3/b7-6+InChIKey: UEPIYUCDDIRSGY-VOTSOKGWSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organic nitrogen compoundsClass: Organonitrogen compounds
Sub class: Imines
Synonymous chemical names:methanamine,n-(1-methylbutylidene)
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 99.18 |
| Log P | RDKit | 1.88 |
| Topological polar surface area (Å2) | RDKit | 12.36 |
| Number of hydrogen bond acceptors | RDKit | 1 |
| Number of hydrogen bond donors | RDKit | 0 |
| Number of carbon atoms | RDKit | 6 |
| Number of heavy atoms | RDKit | 7 |
| Number of heteroatoms | RDKit | 1 |
| Number of nitrogen atoms | RDKit | 1 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 1 |
| Number of sp3 hybridized carbon atoms | RDKit | 5 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.83 |
| Shape complexity | RDKit | 0.83 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 0 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 0 |
| Total number of rings | RDKit | 0 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 0 |
