1-(3-aminopropoxy)-2-methoxybenzene

• ChemBase ID: 14643
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1ccc(c(c1)OCCCN)OC
• Canonical SMILES: NCCCOc1ccccc1OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-6H,4,7-8,11H2,1H3
• InChIKey: JGYVHBXLANTDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2-methoxybenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-2-methoxybenzene
• Synonyms: 3-(2-Methoxy-phenoxy)-propylamine; 1-(3-aminopropoxy)-2-methoxybenzene

Database IDs

• CAS Number: 3245-88-3
• MDL Number: MFCD05053657
• PubChem SID: 160977950
• PubChem CID: 3152108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0954452
• LogD (pH = 7.4): -1.4970632
• Log P: 0.9208792
• Molar Refractivity: 51.7996 cm^3
• Polarizability: 20.573778 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%