[2-amino-1-(3-methoxyphenyl)ethyl]diethylamine

• ChemBase ID: 252057
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: c1(C(N(CC)CC)CN)cc(OC)ccc1
• Canonical SMILES: NCC(c1cccc(c1)OC)N(CC)CC
• InChI: InChI=1S/C13H22N2O/c1-4-15(5-2)13(10-14)11-7-6-8-12(9-11)16-3/h6-9,13H,4-5,10,14H2,1-3H3
• InChIKey: FDSWKHRJTLVBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(3-methoxyphenyl)ethyl]diethylamine
• IUPAC Traditional name: [2-amino-1-(3-methoxyphenyl)ethyl]diethylamine
• Synonyms: N-[2-amino-1-(3-methoxyphenyl)ethyl]-N,N-diethylamine

Database IDs

• MDL Number: MFCD08444207
• PubChem SID: 164307967
• PubChem CID: 16227086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.604175
• LogD (pH = 7.4): -0.29057
• Log P: 1.7333705
• Molar Refractivity: 68.1811 cm^3
• Polarizability: 26.971567 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%