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

• ChemBase ID: 31163
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(ccc(cc1)OCCN)C(C)C
• Canonical SMILES: NCCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H17NO/c1-9(2)10-3-5-11(6-4-10)13-8-7-12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: KVKDLNXBRZGHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-isopropylbenzene
• Synonyms: 2-(4-isopropylphenoxy)ethanamine; 2-(4-Isopropyl-phenoxy)-ethylamine

Database IDs

• CAS Number: 878433-18-2
• MDL Number: MFCD07643294
• PubChem SID: 160994470
• PubChem CID: 6484674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.697998
• LogD (pH = 7.4): 0.40764022
• Log P: 2.2635999
• Molar Refractivity: 54.6618 cm^3
• Polarizability: 21.681635 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