4-(azepan-1-yl)aniline dihydrochloride

• ChemBase ID: 28362
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: N1(c2ccc(N)cc2)CCCCCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;;/h5-8H,1-4,9-10,13H2;2*1H
• InChIKey: MRAXJEMIIZLVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(azepan-1-yl)aniline dihydrochloride
• Synonyms: 4-Azepan-1-ylaniline dihydrochloride; 4-(azepan-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD09431467
• PubChem SID: 160991669
• PubChem CID: 16640674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44115075
• LogD (pH = 7.4): 2.099407
• Log P: 2.5472984
• Molar Refractivity: 61.93 cm^3
• Polarizability: 22.949396 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl