1-(4-aminobutoxy)-4-(2-methoxyethyl)benzene

• ChemBase ID: 282301
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(ccc(cc1)CCOC)OCCCCN
• Canonical SMILES: COCCc1ccc(cc1)OCCCCN
• InChI: InChI=1S/C13H21NO2/c1-15-11-8-12-4-6-13(7-5-12)16-10-3-2-9-14/h4-7H,2-3,8-11,14H2,1H3
• InChIKey: RTTLRVPOYKREGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutoxy)-4-(2-methoxyethyl)benzene
• IUPAC Traditional name: 1-(4-aminobutoxy)-4-(2-methoxyethyl)benzene
• Synonyms: 1-(4-aminobutoxy)-4-(2-methoxyethyl)benzene

Database IDs

• MDL Number: MFCD11647820
• PubChem SID: 180667832
• PubChem CID: 43352049

CALCULATED PROPERTIES

• Molar Refractivity: 66.3031 cm^3
• Polarizability: 26.038956 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2635841
• LogD (pH = 7.4): -0.8422669
• Log P: 1.7603511

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%