(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine

• ChemBase ID: 288330
• Molecular Formular: C16H26N2
• Molecular Mass: 246.39104
• Monoisotopic Mass: 246.20959884
• SMILES: N[C@H](c1ccccc1N1CCCCC1)CC(C)C
• Canonical SMILES: CC(C[C@@H](c1ccccc1N1CCCCC1)N)C
• InChI: InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3/t15-/m0/s1
• InChIKey: CARYLRSDNWJCJV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine
• IUPAC Traditional name: (1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine
• Synonyms: (S)-3-Methyl-1-(2-(1-piperidinyl)phenyl)butylamine

Database IDs

• CAS Number: 147769-93-5
• PubChem SID: 180673861
• PubChem CID: 10514609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75129336
• LogD (pH = 7.4): 1.8284812
• Log P: 3.7281094
• Molar Refractivity: 79.1944 cm^3
• Polarizability: 30.73378 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%