[4-(aminomethyl)oxan-4-yl]methanamine dihydrochloride

• ChemBase ID: 247263
• Molecular Formular: C7H18Cl2N2O
• Molecular Mass: 217.13662
• Monoisotopic Mass: 216.07961857
• SMILES: C1(CN)(CN)CCOCC1.Cl.Cl
• Canonical SMILES: NCC1(CN)CCOCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c8-5-7(6-9)1-3-10-4-2-7;;/h1-6,8-9H2;2*1H
• InChIKey: VYHCYRMBGZAUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)oxan-4-yl]methanamine dihydrochloride
• IUPAC Traditional name: [4-(aminomethyl)oxan-4-yl]methanamine dihydrochloride
• Synonyms: [4-(aminomethyl)oxan-4-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD10699277
• PubChem SID: 164303173
• PubChem CID: 14537195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.905738
• LogD (pH = 7.4): -4.8363447
• Log P: -1.2133241
• Molar Refractivity: 41.0426 cm^3
• Polarizability: 16.638529 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%