2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-amine

• ChemBase ID: 306803
• Molecular Formular: C9H15N
• Molecular Mass: 137.2221
• Monoisotopic Mass: 137.12044949
• SMILES: C1=C[C@@H]2C[C@H]1[C@@H](C2)CCN
• Canonical SMILES: NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C9H15N/c10-4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6,10H2/t7-,8+,9-/m1/s1
• InChIKey: IGRYFUUCWNBVDN-HRDYMLBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethanamine
• Synonyms: rac-2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethanamine

Database IDs

• CAS Number: 61863-41-0
• MDL Number: MFCD09864246

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8645413
• LogD (pH = 7.4): -1.4393946
• Log P: 1.1592613
• Molar Refractivity: 44.1524 cm^3
• Polarizability: 17.164604 Å^3
• Polar Surface Area: 26.02 Å^2