1-(3-aminopropoxy)-3-methylbenzene

• ChemBase ID: 19332
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1c(OCCCN)cccc1C
• Canonical SMILES: NCCCOc1cccc(c1)C
• InChI: InChI=1S/C10H15NO/c1-9-4-2-5-10(8-9)12-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3
• InChIKey: KYPNQHWSJGEREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26646-51-5
• MDL Number: MFCD08271804
• PubChem SID: 160982639
• PubChem CID: 7131594

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: 19.837936 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%