3-(oxan-4-yl)propan-1-amine

• ChemBase ID: 815653
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C(CCC1CCOCC1)N
• Canonical SMILES: NCCCC1CCOCC1
• InChI: InChI=1S/C8H17NO/c9-5-1-2-8-3-6-10-7-4-8/h8H,1-7,9H2
• InChIKey: VIOABCQDSSRYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)propan-1-amine
• IUPAC Traditional name: 3-(oxan-4-yl)propan-1-amine
• Synonyms: 3-(tetrahydro-2H-pyran-4-yl)propan-1-amine

Database IDs

• CAS Number: 1086393-62-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4164703
• LogD (pH = 7.4): -1.9965088
• Log P: 0.6075116
• Molar Refractivity: 42.4913 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%