2-(azepan-1-yl)-2-(4-methylphenyl)ethan-1-amine

• ChemBase ID: 19098
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(C(c2ccc(cc2)C)CN)CCCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)C)N1CCCCCC1
• InChI: InChI=1S/C15H24N2/c1-13-6-8-14(9-7-13)15(12-16)17-10-4-2-3-5-11-17/h6-9,15H,2-5,10-12,16H2,1H3
• InChIKey: COBRLUMEMZKHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(4-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
• Synonyms: 2-Azepan-1-yl-2-p-tolyl-ethylamine

Database IDs

• MDL Number: MFCD08437091
• PubChem SID: 160982405
• PubChem CID: 16461928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.67878157
• LogD (pH = 7.4): 0.5849167
• Log P: 2.9857821
• Molar Refractivity: 74.0049 cm^3
• Polarizability: 29.212206 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false