2-(cyclopentylmethoxy)-4-methylaniline

• ChemBase ID: 19867
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(c(ccc(c1)C)N)OCC1CCCC1
• Canonical SMILES: Nc1ccc(cc1OCC1CCCC1)C
• InChI: InChI=1S/C13H19NO/c1-10-6-7-12(14)13(8-10)15-9-11-4-2-3-5-11/h6-8,11H,2-5,9,14H2,1H3
• InChIKey: MMPBWGLKXBEKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethoxy)-4-methylaniline
• IUPAC Traditional name: 2-(cyclopentylmethoxy)-4-methylaniline
• Synonyms: 2-(Cyclopentylmethoxy)-4-methylaniline

Database IDs

• MDL Number: MFCD08687512
• PubChem SID: 160983174
• PubChem CID: 26189518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0867062
• LogD (pH = 7.4): 3.168632
• Log P: 3.1697845
• Molar Refractivity: 63.4068 cm^3
• Polarizability: 24.240894 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false