4-[2-(benzylamino)ethyl]-2-ethyl-2-methyloxan-4-ol; oxalic acid

• ChemBase ID: 184304
• Molecular Formular: C19H29NO6
• Molecular Mass: 367.43666
• Monoisotopic Mass: 367.19948765
• SMILES: C(=O)(C(=O)O)O.C1(CC(OCC1)(CC)C)(CCNCc1ccccc1)O
• Canonical SMILES: OC(=O)C(=O)O.CCC1(C)OCCC(C1)(O)CCNCc1ccccc1
• InChI: InChI=1S/C17H27NO2.C2H2O4/c1-3-16(2)14-17(19,10-12-20-16)9-11-18-13-15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,18-19H,3,9-14H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: TXHIUCSVPNJALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzylamino)ethyl]-2-ethyl-2-methyloxan-4-ol; oxalic acid
• IUPAC Traditional name: 4-[2-(benzylamino)ethyl]-2-ethyl-2-methyloxan-4-ol; oxalic acid

Database IDs

• PubChem SID: 164240214
• PubChem CID: 52993362

CALCULATED PROPERTIES

• Acid pKa: 14.57389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.163308
• LogD (pH = 7.4): -0.050041538
• Log P: 2.0060813
• Molar Refractivity: 82.4098 cm^3
• Polarizability: 32.703293 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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