1-amino-3-(4-tert-butylphenoxy)propan-2-ol

• ChemBase ID: 18613
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: C(c1ccc(OCC(O)CN)cc1)(C)(C)C
• Canonical SMILES: NCC(COc1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C13H21NO2/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-7,11,15H,8-9,14H2,1-3H3
• InChIKey: LPNCSYWIVAILJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-tert-butylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-tert-butylphenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(4-tert-butyl-phenoxy)-propan-2-ol; 1-amino-3-(4-tert-butylphenoxy)propan-2-ol

Database IDs

• CAS Number: 41403-84-3
• MDL Number: MFCD00447828
• PubChem SID: 160981920
• PubChem CID: 2770885

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0341488
• LogD (pH = 7.4): 0.04044175
• Log P: 1.933312
• Molar Refractivity: 65.0994 cm^3
• Polarizability: 25.964998 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.872

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%