3-methoxy-1-(5-methylfuran-2-yl)propan-1-amine

• ChemBase ID: 247924
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: c1(oc(cc1)C)C(N)CCOC
• Canonical SMILES: COCCC(c1ccc(o1)C)N
• InChI: InChI=1S/C9H15NO2/c1-7-3-4-9(12-7)8(10)5-6-11-2/h3-4,8H,5-6,10H2,1-2H3
• InChIKey: KGBKAYCIPIODJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-(5-methylfuran-2-yl)propan-1-amine
• IUPAC Traditional name: 3-methoxy-1-(5-methylfuran-2-yl)propan-1-amine
• Synonyms: 3-methoxy-1-(5-methylfuran-2-yl)propan-1-amine

Database IDs

• PubChem SID: 164303834
• PubChem CID: 71758340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1963027
• LogD (pH = 7.4): -0.55560774
• Log P: 0.4315735
• Molar Refractivity: 47.6511 cm^3
• Polarizability: 18.539318 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%