[2-(diethylamino)ethyl][1-(7-methoxy-1-benzofuran-2-yl)ethyl]amine

• ChemBase ID: 34988
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: o1c(cc2c1c(OC)ccc2)C(NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(c1cc2c(o1)c(OC)ccc2)C)CC
• InChI: InChI=1S/C17H26N2O2/c1-5-19(6-2)11-10-18-13(3)16-12-14-8-7-9-15(20-4)17(14)21-16/h7-9,12-13,18H,5-6,10-11H2,1-4H3
• InChIKey: VQWNIGSJCYQLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl][1-(7-methoxy-1-benzofuran-2-yl)ethyl]amine
• IUPAC Traditional name: [2-(diethylamino)ethyl][1-(7-methoxy-1-benzofuran-2-yl)ethyl]amine
• Synonyms: N,N-Diethyl-N'-[1-(7-methoxy-1-benzofuran-2-yl)-ethyl]ethane-1,2-diamine

Database IDs

• MDL Number: MFCD12027183
• PubChem SID: 160998295
• PubChem CID: 25219585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7929369
• LogD (pH = 7.4): 0.7147042
• Log P: 2.6018834
• Molar Refractivity: 86.4229 cm^3
• Polarizability: 35.04985 Å^3
• Polar Surface Area: 37.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false