2-[4-(4-chlorophenyl)piperidin-1-yl]ethan-1-amine

• ChemBase ID: 802327
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: C(CN1CCC(CC1)c1ccc(cc1)Cl)N
• Canonical SMILES: NCCN1CCC(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H19ClN2/c14-13-3-1-11(2-4-13)12-5-8-16(9-6-12)10-7-15/h1-4,12H,5-10,15H2
• InChIKey: FREVTADGXOGNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)piperidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)piperidin-1-yl]ethanamine
• Synonyms: 2-[4-(4-CHLOROPHENYL)PIPERIDIN-1-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0823033
• LogD (pH = 7.4): 0.09543835
• Log P: 2.2684195
• Molar Refractivity: 69.5283 cm^3
• Polarizability: 27.32901 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%