1-(4-aminobutoxy)-3,5-dimethoxybenzene

• ChemBase ID: 237716
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1c(cc(cc1OC)OCCCCN)OC
• Canonical SMILES: NCCCCOc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C12H19NO3/c1-14-10-7-11(15-2)9-12(8-10)16-6-4-3-5-13/h7-9H,3-6,13H2,1-2H3
• InChIKey: KIZCVBZSROWLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-(4-aminobutoxy)-3,5-dimethoxybenzene
• Synonyms: 1-(4-aminobutoxy)-3,5-dimethoxybenzene

Database IDs

• MDL Number: MFCD12079229
• PubChem SID: 164293626
• PubChem CID: 43589838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7433646
• LogD (pH = 7.4): -1.3220474
• Log P: 1.2805706
• Molar Refractivity: 62.9074 cm^3
• Polarizability: 24.931395 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%