(4-methyloxan-4-yl)methanamine

• ChemBase ID: 245565
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(CN)(CCOCC1)C
• Canonical SMILES: NCC1(C)CCOCC1
• InChI: InChI=1S/C7H15NO/c1-7(6-8)2-4-9-5-3-7/h2-6,8H2,1H3
• InChIKey: ORECGNYKJRNVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyloxan-4-yl)methanamine
• IUPAC Traditional name: (4-methyloxan-4-yl)methanamine
• Synonyms: 1-(4-methyltetrahydro-2H-pyran-4-yl)methanamine; (4-methyloxan-4-yl)methanamine

Database IDs

• CAS Number: 65626-24-6
• MDL Number: MFCD13184219
• PubChem SID: 164301475
• PubChem CID: 54165201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8408594
• LogD (pH = 7.4): -2.2215364
• Log P: 0.17432883
• Molar Refractivity: 37.6104 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.106

Product Information

• Purity: 95%