4-[2-(piperidin-1-yl)ethoxy]aniline

• ChemBase ID: 31191
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCOc2ccc(N)cc2)CCCCC1
• Canonical SMILES: Nc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C13H20N2O/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11,14H2
• InChIKey: VTBHKDHFDNLZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethoxy]aniline
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethoxy]aniline
• Synonyms: 4-(2-Piperidin-1-yl-ethoxy)-phenylamine; 4-[2-(piperidin-1-yl)ethoxy]aniline

Database IDs

• MDL Number: MFCD07365100
• PubChem SID: 160994498
• PubChem CID: 3016025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4004567
• LogD (pH = 7.4): 0.27520216
• Log P: 1.8556592
• Molar Refractivity: 67.3827 cm^3
• Polarizability: 25.841887 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.041
• Hydrophobicity(logP): 2.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%