oxan-3-ylmethanamine

• ChemBase ID: 260848
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: O1CC(CN)CCC1
• Canonical SMILES: NCC1CCCOC1
• InChI: InChI=1S/C6H13NO/c7-4-6-2-1-3-8-5-6/h6H,1-5,7H2
• InChIKey: ZTCHEOLGUZDPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-ylmethanamine; (oxan-3-yl)methanamine
• IUPAC Traditional name: oxan-3-ylmethanamine
• Synonyms: (tetrahydro-2H-pyran-3-ylmethyl)amine; (Tetrahydro-2H-pyran-3-yl)methanamine; oxan-3-ylmethanamine; 2H-PYRAN-3-METHANAMINE, TETRAHYDRO-

Database IDs

• CAS Number: 7179-99-9
• MDL Number: MFCD07371526; MFCD08448168
• PubChem SID: 164316758
• PubChem CID: 16761713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1849203
• LogD (pH = 7.4): -2.7320364
• Log P: -0.16211529
• Molar Refractivity: 33.1135 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.413

Product Information

• Purity: 95%; 95+%; 98%