[2-(2-methylphenoxy)butyl](propyl)amine

• ChemBase ID: 29150
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(OC(CNCCC)CC)c(C)cccc1
• Canonical SMILES: CCCNCC(Oc1ccccc1C)CC
• InChI: InChI=1S/C14H23NO/c1-4-10-15-11-13(5-2)16-14-9-7-6-8-12(14)3/h6-9,13,15H,4-5,10-11H2,1-3H3
• InChIKey: WEQQBBDQQHUERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylphenoxy)butyl](propyl)amine
• IUPAC Traditional name: [2-(2-methylphenoxy)butyl](propyl)amine
• Synonyms: 2-(2-Methylphenoxy)-N-propyl-1-butanamine

Database IDs

• MDL Number: MFCD10687776
• PubChem SID: 160992457
• PubChem CID: 46736233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56935436
• LogD (pH = 7.4): 1.3433006
• Log P: 3.7830203
• Molar Refractivity: 68.5022 cm^3
• Polarizability: 27.223877 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false