1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase ID: 13369
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: c1cccc(c1)CCNC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NCCc1ccccc1
• InChI: InChI=1S/C14H22N2/c1-16-11-8-14(9-12-16)15-10-7-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3
• InChIKey: ULQCWUQXLLZVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-(2-phenylethyl)piperidin-4-amine
• Synonyms: 1-methyl-N-(2-phenylethyl)piperidin-4-amine; (1-Methyl-piperidin-4-yl)-phenethyl-amine; 1-methyl-N-phenethylpiperidin-4-amine

Database IDs

• CAS Number: 30508-81-7
• MDL Number: MFCD02105896
• PubChem SID: 160976676
• PubChem CID: 784662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3245277
• LogD (pH = 7.4): -1.3060144
• Log P: 1.847062
• Molar Refractivity: 69.5121 cm^3
• Polarizability: 27.369165 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false