2-(oxan-3-yl)ethan-1-amine

• ChemBase ID: 56269
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1COCC(C1)CCN
• Canonical SMILES: NCCC1CCCOC1
• InChI: InChI=1S/C7H15NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-6,8H2
• InChIKey: XKNKOCGKABTGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(oxan-3-yl)ethanamine
• Synonyms: [2-(Tetrahydro-2H-pyran-3-yl)ethyl]amine; 2-(tetrahydro-2H-pyran-3-yl)ethanamine

Database IDs

• CAS Number: 98430-09-2
• MDL Number: MFCD08234897
• PubChem SID: 162061032
• PubChem CID: 19101440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7828658
• LogD (pH = 7.4): -2.3565612
• Log P: 0.24089664
• Molar Refractivity: 37.8133 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false