1-amino-3-(2-methylpropoxy)propan-2-ol

• ChemBase ID: 257583
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: O(CC(O)CN)CC(C)C
• Canonical SMILES: NCC(COCC(C)C)O
• InChI: InChI=1S/C7H17NO2/c1-6(2)4-10-5-7(9)3-8/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: TVWDJNUBZPEENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(2-methylpropoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(2-methylpropoxy)propan-2-ol
• Synonyms: 1-amino-3-isobutoxypropan-2-ol

Database IDs

• MDL Number: MFCD09260555
• PubChem SID: 164313493
• PubChem CID: 14142114

CALCULATED PROPERTIES

• Acid pKa: 14.115157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.049071
• LogD (pH = 7.4): -2.1321552
• Log P: -0.05846614
• Molar Refractivity: 40.669 cm^3
• Polarizability: 16.463104 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%