4-(2-aminopropyl)phenol

• ChemBase ID: 127749
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: Oc1ccc(cc1)CC(N)C
• Canonical SMILES: CC(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3
• InChIKey: GIKNHHRFLCDOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropyl)phenol
• IUPAC Traditional name: p-hydroxyamphetamine
• Synonyms: Hydroxyamfetamine; 4-(2-aminopropyl)phenol

Database IDs

• CAS Number: 1518-86-1
• MDL Number: MFCD00599960
• PubChem SID: 162222067
• PubChem CID: 3651
• CHEMBL: 1546
• Chemspider ID: 3525
• Wikipedia Title: Hydroxyamfetamine

CALCULATED PROPERTIES

• Acid pKa: 10.483154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5182357
• LogD (pH = 7.4): -0.9726315
• Log P: 0.99990577
• Molar Refractivity: 45.6861 cm^3
• Polarizability: 17.915457 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.075

Pharmacology Properties

• Admin Routes: Topical (ocular)
• Legal Status: Rx-only

Product Information

• Purity: 95%