1-(2-aminoethoxy)-3,5-dimethylbenzene

• ChemBase ID: 19338
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(cc(c1)C)C)OCCN
• Canonical SMILES: NCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H15NO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4,11H2,1-2H3
• InChIKey: ZNNZYMKIVDOTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-3,5-dimethylbenzene
• Synonyms: 2-(3,5-dimethylphenoxy)ethanamine; 2-(3,5-Dimethyl-phenoxy)-ethylamine; [2-(3,5-dimethylphenoxy)ethyl]amine

Database IDs

• CAS Number: 26646-46-8
• MDL Number: MFCD04061702
• PubChem SID: 160982645
• PubChem CID: 1622622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91616434
• LogD (pH = 7.4): 0.18947393
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.758232 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.653

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%