1-(2-aminopropoxy)-3-methylbenzene

• ChemBase ID: 262517
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1cc(ccc1)C)CC(N)C
• Canonical SMILES: CC(COc1cccc(c1)C)N
• InChI: InChI=1S/C10H15NO/c1-8-4-3-5-10(6-8)12-7-9(2)11/h3-6,9H,7,11H2,1-2H3
• InChIKey: UKWBVFOYWVWPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-3-methylbenzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-3-methylbenzene
• Synonyms: 1-(2-aminopropoxy)-3-methylbenzene

Database IDs

• MDL Number: MFCD06248347
• PubChem SID: 164318427
• PubChem CID: 12298896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0417981
• LogD (pH = 7.4): -0.1230224
• Log P: 1.9485872
• Molar Refractivity: 49.931 cm^3
• Polarizability: 19.837862 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%