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

• ChemBase ID: 800861
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C(CC(c1c(cccc1)N)N)O
• Canonical SMILES: OCCC(c1ccccc1N)N
• InChI: InChI=1S/C9H14N2O/c10-8-4-2-1-3-7(8)9(11)5-6-12/h1-4,9,12H,5-6,10-11H2
• InChIKey: GFFPCBOESULXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-aminophenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(2-aminophenyl)propan-1-ol
• Synonyms: 3-Amino-3-(2-amino-phenyl)-propan-1-ol

Database IDs

• CAS Number: 886364-15-4

CALCULATED PROPERTIES

• Acid pKa: 15.912874
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2032378
• LogD (pH = 7.4): -1.8830018
• Log P: -0.30028692
• Molar Refractivity: 50.0597 cm^3
• Polarizability: 19.13728 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%