1-(3-aminopropoxy)-4-methylbenzene

• ChemBase ID: 14642
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(ccc(cc1)C)OCCCN
• Canonical SMILES: NCCCOc1ccc(cc1)C
• InChI: InChI=1S/C10H15NO/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,7-8,11H2,1H3
• InChIKey: JHKXVSGKKYHYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-4-methylbenzene
• Synonyms: 1-(3-aminopropoxy)-4-methylbenzene; 3-p-Tolyloxy-propylamine

Database IDs

• CAS Number: 50911-62-1
• MDL Number: MFCD05053656
• PubChem SID: 160977949
• PubChem CID: 3152107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4243524
• LogD (pH = 7.4): -0.8259708
• Log P: 1.5919719
• Molar Refractivity: 50.3776 cm^3
• Polarizability: 19.83725 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.161

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%