(1S,3aS,6aS)-octahydropentalen-1-amine

• ChemBase ID: 309252
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: [C@@H]12[C@H](CC[C@@H]1CCC2)N
• Canonical SMILES: N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C8H15N/c9-8-5-4-6-2-1-3-7(6)8/h6-8H,1-5,9H2/t6-,7-,8-/m0/s1
• InChIKey: SATJSKPOUIHLCQ-FXQIFTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aS,6aS)-octahydropentalen-1-amine
• IUPAC Traditional name: (1S,3aS,6aS)-octahydropentalen-1-amine
• Synonyms: rac-(1S,3aS,6aS)-octahydro-1-pentalenamine

Database IDs

• MDL Number: MFCD18917065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6662114
• LogD (pH = 7.4): -1.395207
• Log P: 1.3620777
• Molar Refractivity: 38.151 cm^3
• Polarizability: 15.551486 Å^3
• Polar Surface Area: 26.02 Å^2