4-(2-aminoethoxy)-1,2-dimethylbenzene

• ChemBase ID: 30147
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(ccc(c1)OCCN)C)C
• Canonical SMILES: NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H15NO/c1-8-3-4-10(7-9(8)2)12-6-5-11/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: ABZJNEBQBOTWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-1,2-dimethylbenzene
• IUPAC Traditional name: 4-(2-aminoethoxy)-1,2-dimethylbenzene
• Synonyms: 2-(3,4-Dimethyl-phenoxy)-ethylamine; 2-(3,4-dimethylphenoxy)ethanamine

Database IDs

• CAS Number: 26646-48-0
• MDL Number: MFCD02366617
• PubChem SID: 160993454
• PubChem CID: 1991422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91616434
• LogD (pH = 7.4): 0.18947388
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.757471 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false