3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol

• ChemBase ID: 125931
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: O(c1ccc(cc1)CCOC)CC(O)C(N)(C)C
• Canonical SMILES: COCCc1ccc(cc1)OCC(C(N)(C)C)O
• InChI: InChI=1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3
• InChIKey: LAWLHMWODZUZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol
• IUPAC Traditional name: arnolol
• Synonyms: Arnolol

Database IDs

• CAS Number: 87129-71-3
• PubChem SID: 162220274
• PubChem CID: 65653
• Chemspider ID: 59090
• Unique Ingredient Identifier: 98HS077RUP
• Wikipedia Title: Arnolol

CALCULATED PROPERTIES

• Acid pKa: 13.611192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7608339
• LogD (pH = 7.4): -1.0676405
• Log P: 1.2498454
• Molar Refractivity: 71.8126 cm^3
• Polarizability: 28.493565 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true