1-Octyl-1,4-diazepane
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Basic information
- CAS
54256-47-2- Standard SMILES
CCCCCCCCN1CCCNCC1- InChIKey
QWPYZFDONNNPSU-UHFFFAOYSA-N- Molecular formula
- C13H28N2
- Average molar mass
- 212.37 g/mol
- Monoisotopic mass
- 212.2252489
Names & identifiers
- Preferred name
- 1-Octyl-1,4-diazepane
- IUPAC
- 1-octyl-1,4-diazepane
- English name
- 1-octyl-1,4-diazepane
- Molecular formula
- C13H28N2
- Molecular weight
- 212.37
Names & synonyms
1-octyl-1,4-diazepane54256-47-2MFCD11197808NSC197218SCHEMBL24872297DTXSID90307954NSC-1972181H-1,4-Diazepine, hexahydro-1-octyl-
Database identifiers
- CAS
54256-47-2- PubChem CID
- 304602
- DTXSID
DTXSID90307954
Properties
Computed structural propertiesFilling in
- XLogP
- 3.4
- Topological polar surface area
- 15.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 284.6 · 284.6±8.0 °C(Predicted)
- Density
- 0.856 · 0.856±0.06 g/cm3(Predicted)
- pka
- 10.62 · 10.62±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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