1-(3-aminopropoxy)-4-methoxybenzene

• ChemBase ID: 14644
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(ccc(cc1)OC)OCCCN
• Canonical SMILES: NCCCOc1ccc(cc1)OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8,11H2,1H3
• InChIKey: NCGAPYLHHZMWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-methoxybenzene
• Synonyms: 1-(3-aminopropoxy)-4-methoxybenzene; 3-(4-Methoxy-phenoxy)-propylamine

Database IDs

• CAS Number: 100841-00-7
• MDL Number: MFCD05053658
• PubChem SID: 160977951
• PubChem CID: 3152109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0954452
• LogD (pH = 7.4): -1.4970635
• Log P: 0.9208792
• Molar Refractivity: 51.7996 cm^3
• Polarizability: 20.571308 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%