(1S)-1-[4-(piperidin-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 280652
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2ccc(cc2)[C@@H](N)C)CCCCC1
• Canonical SMILES: C[C@@H](c1ccc(cc1)N1CCCCC1)N
• InChI: InChI=1S/C13H20N2/c1-11(14)12-5-7-13(8-6-12)15-9-3-2-4-10-15/h5-8,11H,2-4,9-10,14H2,1H3/t11-/m0/s1
• InChIKey: TZRGEQLNGUDZDO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[4-(piperidin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[4-(piperidin-1-yl)phenyl]ethanamine
• Synonyms: (1S)-1-(4-piperidin-1-ylphenyl)ethanamine

Database IDs

• MDL Number: MFCD09829310
• PubChem SID: 180666183
• PubChem CID: 7017826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6915777
• LogD (pH = 7.4): 0.12241371
• Log P: 2.4739993
• Molar Refractivity: 65.5208 cm^3
• Polarizability: 25.193146 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%