1-(2-aminoethoxy)-4-tert-butylbenzene

• ChemBase ID: 56038
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C(c1ccc(cc1)OCCN)(C)(C)C
• Canonical SMILES: NCCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H19NO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,8-9,13H2,1-3H3
• InChIKey: PMADTOCMHRNTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-tert-butylbenzene
• Synonyms: [2-(4-tert-Butylphenoxy)ethyl]amine

Database IDs

• CAS Number: 50634-73-6
• MDL Number: MFCD06654556
• PubChem SID: 162060801
• PubChem CID: 2560686

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3979509
• LogD (pH = 7.4): 0.7076873
• Log P: 2.563647
• Molar Refractivity: 59.1369 cm^3
• Polarizability: 23.527071 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false