3-(furan-2-yl)-6-methylheptan-1-amine; oxalic acid

• ChemBase ID: 119591
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C(=O)(C(=O)O)O.c1(occc1)C(CCC(C)C)CCN
• Canonical SMILES: OC(=O)C(=O)O.NCCC(c1ccco1)CCC(C)C
• InChI: InChI=1S/C12H21NO.C2H2O4/c1-10(2)5-6-11(7-8-13)12-4-3-9-14-12;3-1(4)2(5)6/h3-4,9-11H,5-8,13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: RYCAEBYGGNLVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-6-methylheptan-1-amine; oxalic acid
• IUPAC Traditional name: 3-(furan-2-yl)-6-methylheptan-1-amine; oxalic acid
• Synonyms: 3-(furan-2-yl)-6-methylheptan-1-amine oxalate

Database IDs

• PubChem SID: 162107685
• PubChem CID: 51051794

CALCULATED PROPERTIES

• Molar Refractivity: 59.2555 cm^3
• Polarizability: 23.383776 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.29739246
• LogD (pH = 7.4): 0.23218617
• Log P: 2.7222812

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds