1-(3-aminopropoxy)-2-methylbenzene

• ChemBase ID: 14641
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(cccc1)C)OCCCN
• Canonical SMILES: NCCCOc1ccccc1C
• InChI: InChI=1S/C10H15NO/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8,11H2,1H3
• InChIKey: HQOJWFLRPSWMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-2-methylbenzene
• Synonyms: 3-o-Tolyloxy-propylamine; 1-(3-aminopropoxy)-2-methylbenzene

Database IDs

• CAS Number: 50911-61-0
• MDL Number: MFCD05053655
• PubChem SID: 160977948
• PubChem CID: 3152106

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: 19.838799 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%