1-(4-aminobutoxy)-2-methoxyethane

• ChemBase ID: 267124
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: NCCCCOCCOC
• Canonical SMILES: COCCOCCCCN
• InChI: InChI=1S/C7H17NO2/c1-9-6-7-10-5-3-2-4-8/h2-8H2,1H3
• InChIKey: RRJBLJLXPZKMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808810
• PubChem SID: 164323034
• PubChem CID: 20120817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.166023
• LogD (pH = 7.4): -2.7447112
• Log P: -0.14208747
• Molar Refractivity: 41.5158 cm^3
• Polarizability: 16.534874 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%