1,4-bis(2-aminoethoxy)benzene

• ChemBase ID: 56024
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(ccc(cc1)OCCN)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)OCCN
• InChI: InChI=1S/C10H16N2O2/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h1-4H,5-8,11-12H2
• InChIKey: WBVRBDYCSNZULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-aminoethoxy)benzene
• IUPAC Traditional name: 1,4-bis(2-aminoethoxy)benzene
• Synonyms: {2-[4-(2-Aminoethoxy)phenoxy]ethyl}amine

Database IDs

• MDL Number: MFCD12197695
• PubChem SID: 162060787
• PubChem CID: 37979394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.85926
• LogD (pH = 7.4): -3.6479838
• Log P: 0.06393567
• Molar Refractivity: 54.884 cm^3
• Polarizability: 22.097288 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false