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

• ChemBase ID: 33559
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(C(c2ccc(cc2)C)CN)CCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)C)N1CCCCC1
• InChI: InChI=1S/C14H22N2/c1-12-5-7-13(8-6-12)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3
• InChIKey: RXHOQWINKPWMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylphenyl)-2-(piperidin-1-yl)ethanamine
• Synonyms: 2-(4-Methylphenyl)-2-piperidin-1-ylethanamine

Database IDs

• MDL Number: MFCD08667757
• PubChem SID: 160996866
• PubChem CID: 16641352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8975616
• LogD (pH = 7.4): 0.4075943
• Log P: 2.5412133
• Molar Refractivity: 69.4039 cm^3
• Polarizability: 27.36523 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