2-butoxy-N-propylaniline

• ChemBase ID: 29578
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(OCCCC)cccc1)NCCC
• Canonical SMILES: CCCCOc1ccccc1NCCC
• InChI: InChI=1S/C13H21NO/c1-3-5-11-15-13-9-7-6-8-12(13)14-10-4-2/h6-9,14H,3-5,10-11H2,1-2H3
• InChIKey: LMNXXNLQUQKACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-propylaniline
• IUPAC Traditional name: 2-butoxy-N-propylaniline
• Synonyms: N-(2-Butoxyphenyl)-N-propylamine

Database IDs

• MDL Number: MFCD10688173
• PubChem SID: 160992885
• PubChem CID: 28308923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2652063
• LogD (pH = 7.4): 3.4878507
• Log P: 3.4915822
• Molar Refractivity: 65.8612 cm^3
• Polarizability: 25.057106 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