3-(2-aminopropyl)phenol

• ChemBase ID: 262662
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cc(O)ccc1)CC(N)C
• Canonical SMILES: CC(Cc1cccc(c1)O)N
• InChI: InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3
• InChIKey: WTDGMHYYGNJEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminopropyl)phenol
• IUPAC Traditional name: α-mmtyr
• Synonyms: 3-(2-aminopropyl)phenol

Database IDs

• MDL Number: MFCD00047912
• PubChem SID: 164318572
• PubChem CID: 102551

CALCULATED PROPERTIES

• Acid pKa: 10.359088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5161824
• LogD (pH = 7.4): -0.9288873
• Log P: 0.9693838
• Molar Refractivity: 45.6861 cm^3
• Polarizability: 17.916115 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%