3-(3-methoxypropoxy)aniline

• ChemBase ID: 180448
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: Nc1cc(ccc1)OCCCOC
• Canonical SMILES: COCCCOc1cccc(c1)N
• InChI: InChI=1S/C10H15NO2/c1-12-6-3-7-13-10-5-2-4-9(11)8-10/h2,4-5,8H,3,6-7,11H2,1H3
• InChIKey: KZSOJALGYPNCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropoxy)aniline
• IUPAC Traditional name: 3-(3-methoxypropoxy)aniline
• Synonyms: 3-(3-Methoxypropoxy)benzenamine; 3-(3-methoxypropoxy)aniline

Database IDs

• CAS Number: 1023277-27-1
• MDL Number: MFCD11652535
• PubChem SID: 164236358
• PubChem CID: 43365876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98622787
• LogD (pH = 7.4): 0.9994614
• Log P: 0.99963284
• Molar Refractivity: 53.1305 cm^3
• Polarizability: 20.201391 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%