2-(2-aminoethoxy)-1-methyl-4-(propan-2-yl)benzene

• ChemBase ID: 18065
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1c(ccc(c1OCCN)C)C(C)C
• Canonical SMILES: NCCOc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C12H19NO/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13/h4-5,8-9H,6-7,13H2,1-3H3
• InChIKey: PXSOMQWMMNYHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1-methyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: 2-(2-aminoethoxy)-4-isopropyl-1-methylbenzene
• Synonyms: 2-(5-Isopropyl-2-methyl-phenoxy)-ethylamine

Database IDs

• MDL Number: MFCD06247884
• PubChem SID: 160981372
• PubChem CID: 5312004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18457554
• LogD (pH = 7.4): 0.921068
• Log P: 2.7770212
• Molar Refractivity: 59.703 cm^3
• Polarizability: 23.449167 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false