1-[4-(3-methylpiperidin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 31340
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(c2ccc(cc2)C(N)C)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)C(N)C
• InChI: InChI=1S/C14H22N2/c1-11-4-3-9-16(10-11)14-7-5-13(6-8-14)12(2)15/h5-8,11-12H,3-4,9-10,15H2,1-2H3
• InChIKey: SFAHERZIKBIHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylpiperidin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(3-methylpiperidin-1-yl)phenyl]ethanamine
• Synonyms: 1-[4-(3-Methyl-piperidin-1-yl)-phenyl]-ethylamine

Database IDs

• MDL Number: MFCD04971093
• PubChem SID: 160994647
• PubChem CID: 17608934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3785064
• LogD (pH = 7.4): 0.48648426
• Log P: 2.838972
• Molar Refractivity: 69.9924 cm^3
• Polarizability: 27.039886 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false