(3-methyloxan-3-yl)methanamine

• ChemBase ID: 242204
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(COCCC1)(CN)C
• Canonical SMILES: NCC1(C)CCCOC1
• InChI: InChI=1S/C7H15NO/c1-7(5-8)3-2-4-9-6-7/h2-6,8H2,1H3
• InChIKey: NHPAHRMUGJBXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyloxan-3-yl)methanamine
• IUPAC Traditional name: (3-methyloxan-3-yl)methanamine
• Synonyms: (3-methyloxan-3-yl)methanamine

Database IDs

• MDL Number: MFCD14582315
• PubChem SID: 164298114
• PubChem CID: 63010634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6822054
• LogD (pH = 7.4): -2.0163035
• Log P: 0.3302363
• Molar Refractivity: 37.4564 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%