methyl[3-(2-methylphenoxy)propyl]amine

• ChemBase ID: 18710
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(c(C)cccc1)OCCCNC
• Canonical SMILES: CNCCCOc1ccccc1C
• InChI: InChI=1S/C11H17NO/c1-10-6-3-4-7-11(10)13-9-5-8-12-2/h3-4,6-7,12H,5,8-9H2,1-2H3
• InChIKey: GSTYRDQDZUDPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(2-methylphenoxy)propyl]amine
• IUPAC Traditional name: methyl[3-(2-methylphenoxy)propyl]amine
• Synonyms: methyl[3-(2-methylphenoxy)propyl]amine; N-methyl-3-(2-methylphenoxy)-1-propanamine; Methyl-(3-o-tolyloxy-propyl)-amine

Database IDs

• CAS Number: 883545-20-8
• MDL Number: MFCD08146573
• PubChem SID: 160982017
• PubChem CID: 6504195

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.1989768
• LogD (pH = 7.4): -0.5692465
• Log P: 2.0245523
• Molar Refractivity: 55.1522 cm^3
• Polarizability: 21.684952 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.429

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%