3-amino-3-[4-(propan-2-yl)phenyl]propan-1-ol

• ChemBase ID: 810480
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C(CC(c1ccc(cc1)C(C)C)N)O
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C12H19NO/c1-9(2)10-3-5-11(6-4-10)12(13)7-8-14/h3-6,9,12,14H,7-8,13H2,1-2H3
• InChIKey: TVSIYSBCFQVGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(propan-2-yl)phenyl]propan-1-ol
• IUPAC Traditional name: 3-amino-3-(4-isopropylphenyl)propan-1-ol
• Synonyms: 3-AMINO-3-(4-ISOPROPYL-PHENYL)-PROPAN-1-OL

Database IDs

• CAS Number: 955287-40-8

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2070224
• LogD (pH = 7.4): -0.21408916
• Log P: 1.7736481
• Molar Refractivity: 59.5501 cm^3
• Polarizability: 23.465342 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%