2-[2-(azepan-1-yl)ethoxy]-5-methylaniline dihydrochloride

• ChemBase ID: 31537
• Molecular Formular: C15H26Cl2N2O
• Molecular Mass: 321.28574
• Monoisotopic Mass: 320.14221882
• SMILES: c1(c(ccc(c1)C)OCCN1CCCCCC1)N.Cl.Cl
• Canonical SMILES: Cc1ccc(c(c1)N)OCCN1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C15H24N2O.2ClH/c1-13-6-7-15(14(16)12-13)18-11-10-17-8-4-2-3-5-9-17;;/h6-7,12H,2-5,8-11,16H2,1H3;2*1H
• InChIKey: WAYLJJFTULIWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline dihydrochloride
• IUPAC Traditional name: 2-[2-(azepan-1-yl)ethoxy]-5-methylaniline dihydrochloride
• Synonyms: 2-(2-Azepan-1-yl-ethoxy)-5-methyl-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506584
• PubChem SID: 160994844
• PubChem CID: 46736515

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5243167
• LogD (pH = 7.4): 0.9228269
• Log P: 2.8136494
• Molar Refractivity: 77.0249 cm^3
• Polarizability: 29.45466 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