[2-amino-1-(4-methoxyphenyl)ethyl]diethylamine

• ChemBase ID: 19359
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: C(c1ccc(cc1)OC)(N(CC)CC)CN
• Canonical SMILES: NCC(c1ccc(cc1)OC)N(CC)CC
• InChI: InChI=1S/C13H22N2O/c1-4-15(5-2)13(10-14)11-6-8-12(16-3)9-7-11/h6-9,13H,4-5,10,14H2,1-3H3
• InChIKey: XSGLRLYBPQGKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(4-methoxyphenyl)ethyl]diethylamine
• IUPAC Traditional name: [2-amino-1-(4-methoxyphenyl)ethyl]diethylamine
• Synonyms: N*1*,N*1*-Diethyl-1-(4-methoxy-phenyl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD08361864
• PubChem SID: 160982666
• PubChem CID: 16790245

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6908503
• LogD (pH = 7.4): -0.38328993
• Log P: 1.7333705
• Molar Refractivity: 68.1811 cm^3
• Polarizability: 26.971533 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false