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

• ChemBase ID: 19096
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(C(c2ccc(cc2)OC)CN)CCCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)OC)N1CCCCCC1
• InChI: InChI=1S/C15H24N2O/c1-18-14-8-6-13(7-9-14)15(12-16)17-10-4-2-3-5-11-17/h6-9,15H,2-5,10-12,16H2,1H3
• InChIKey: CPASXXYSPZFNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(4-methoxyphenyl)ethanamine
• Synonyms: 2-(azepan-1-yl)-2-(4-methoxyphenyl)ethanamine; 2-Azepan-1-yl-2-(4-methoxy-phenyl)-ethylamine

Database IDs

• MDL Number: MFCD08143653
• PubChem SID: 160982403
• PubChem CID: 16394879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.138035
• LogD (pH = 7.4): 0.16547623
• Log P: 2.3146894
• Molar Refractivity: 75.4269 cm^3
• Polarizability: 29.925121 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