2-[2-(azepan-1-yl)ethoxy]aniline

• ChemBase ID: 17673
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(c(cccc1)N)OCCN1CCCCCC1
• Canonical SMILES: Nc1ccccc1OCCN1CCCCCC1
• InChI: InChI=1S/C14H22N2O/c15-13-7-3-4-8-14(13)17-12-11-16-9-5-1-2-6-10-16/h3-4,7-8H,1-2,5-6,9-12,15H2
• InChIKey: CSXVMTLVGHJGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-yl)ethoxy]aniline
• IUPAC Traditional name: 2-[2-(azepan-1-yl)ethoxy]aniline
• Synonyms: 2-(2-Azepan-1-yl-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD07396658
• PubChem SID: 160980980
• PubChem CID: 6493752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0226794
• LogD (pH = 7.4): 0.43705237
• Log P: 2.3002279
• Molar Refractivity: 71.9837 cm^3
• Polarizability: 27.689085 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false