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

• ChemBase ID: 31194
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(CCOc2ccc(N)cc2)CCCCCC1
• Canonical SMILES: Nc1ccc(cc1)OCCN1CCCCCC1
• InChI: InChI=1S/C14H22N2O/c15-13-5-7-14(8-6-13)17-12-11-16-9-3-1-2-4-10-16/h5-8H,1-4,9-12,15H2
• InChIKey: MFOKCYABYSJZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(azepan-1-yl)ethoxy]aniline
• IUPAC Traditional name: 4-[2-(azepan-1-yl)ethoxy]aniline
• Synonyms: 4-[2-(1-azepanyl)ethoxy]aniline; 4-(2-Azepan-1-yl-ethoxy)-phenylamine

Database IDs

• CAS Number: 869948-07-2
• MDL Number: MFCD07396657
• PubChem SID: 160994501
• PubChem CID: 6493750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1370372
• LogD (pH = 7.4): 0.26879147
• Log P: 2.3002279
• Molar Refractivity: 71.9837 cm^3
• Polarizability: 27.686901 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