3-amino-3-(4-methylphenyl)propan-1-ol

• ChemBase ID: 293634
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: OCCC(N)c1ccc(C)cc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)N
• InChI: InChI=1S/C10H15NO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3
• InChIKey: DLRHJVGOQVPPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methylphenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(4-methylphenyl)propan-1-ol
• Synonyms: 3-Amino-3-p-tolylpropan-1-ol; 3-Amino-3-p-tolyl-propan-1-ol

Database IDs

• CAS Number: 68208-23-1
• MDL Number: MFCD03412788
• PubChem SID: 180679165
• PubChem CID: 17750311

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9396889
• LogD (pH = 7.4): -0.954302
• Log P: 1.0420605
• Molar Refractivity: 50.4005 cm^3
• Polarizability: 19.774868 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%