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

• ChemBase ID: 262099
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: C(c1ccc(OCC(N)C)cc1)(C)(C)C
• Canonical SMILES: CC(COc1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C13H21NO/c1-10(14)9-15-12-7-5-11(6-8-12)13(2,3)4/h5-8,10H,9,14H2,1-4H3
• InChIKey: PRTOGSFLXIJYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-4-tert-butylbenzene
• Synonyms: 1-(2-aminopropoxy)-4-tert-butylbenzene

Database IDs

• MDL Number: MFCD09736648
• PubChem SID: 164318009
• PubChem CID: 16789872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.010163249
• LogD (pH = 7.4): 0.90861243
• Log P: 2.980222
• Molar Refractivity: 63.5557 cm^3
• Polarizability: 25.373446 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.397

Product Information

• Purity: 95%