1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene

• ChemBase ID: 30654
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(c1ccc(cc1)C)C(CN)C
• Canonical SMILES: NCC(Oc1ccc(cc1)C)C
• InChI: InChI=1S/C10H15NO/c1-8-3-5-10(6-4-8)12-9(2)7-11/h3-6,9H,7,11H2,1-2H3
• InChIKey: UFSYYRNCFQQPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene; 2-(4-methylphenoxy)propan-1-amine
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene; 2-(4-methylphenoxy)propan-1-amine
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-4-methylbenzene; 2-p-Tolyloxy-propylamine; 4-[(1-Aminopropan-2-yl)oxy]toluene; 2-(4-Methylphenoxy)propylamine; 2-O-TOLYLOXY-PROPYLAMINE

Database IDs

• CAS Number: 6440-97-7
• MDL Number: MFCD03840190
• PubChem SID: 160993961
• PubChem CID: 3816178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0195647
• LogD (pH = 7.4): 0.051183227
• Log P: 1.9485872
• Molar Refractivity: 49.931 cm^3
• Polarizability: 19.837029 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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%