bis[2-hydroxy-3-(propan-2-yloxy)propyl]amine

• ChemBase ID: 123185
• Molecular Formular: C12H27NO4
• Molecular Mass: 249.34708
• Monoisotopic Mass: 249.19400835
• SMILES: N(CC(COC(C)C)O)CC(COC(C)C)O
• Canonical SMILES: OC(COC(C)C)CNCC(COC(C)C)O
• InChI: InChI=1S/C12H27NO4/c1-9(2)16-7-11(14)5-13-6-12(15)8-17-10(3)4/h9-15H,5-8H2,1-4H3
• InChIKey: JIHMZPZWXVNCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-hydroxy-3-(propan-2-yloxy)propyl]amine
• IUPAC Traditional name: bis(2-hydroxy-3-isopropoxypropyl)amine
• Synonyms: 3,3'-azanediylbis(1-isopropoxypropan-2-ol)

Database IDs

• PubChem SID: 162217538
• PubChem CID: 23008377

CALCULATED PROPERTIES

• Acid pKa: 13.803821
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1156175
• LogD (pH = 7.4): -1.8017176
• Log P: -7.334137E-4
• Molar Refractivity: 67.0402 cm^3
• Polarizability: 27.000912 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true