1-[(1-aminopropan-2-yl)oxy]-3-methoxybenzene

• ChemBase ID: 283248
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1c(OC(CN)C)cccc1OC
• Canonical SMILES: NCC(Oc1cccc(c1)OC)C
• InChI: InChI=1S/C10H15NO2/c1-8(7-11)13-10-5-3-4-9(6-10)12-2/h3-6,8H,7,11H2,1-2H3
• InChIKey: LFNKWOWDZXYENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-3-methoxybenzene; 2-(3-methoxyphenoxy)propan-1-amine
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-3-methoxybenzene; 2-(3-methoxyphenoxy)propan-1-amine
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-3-methoxybenzene; 2-(3-METHOXY-PHENOXY)-PROPYLAMINE

Database IDs

• CAS Number: 6440-96-6
• MDL Number: MFCD07374160
• PubChem SID: 180668779
• PubChem CID: 21504288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6906573
• LogD (pH = 7.4): -0.619909
• Log P: 1.2774945
• Molar Refractivity: 51.353 cm^3
• Polarizability: 20.572031 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%; 98%