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

• ChemBase ID: 50893
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2ccc(cc2)CCN)CCCCC1
• Canonical SMILES: NCCc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H20N2/c14-9-8-12-4-6-13(7-5-12)15-10-2-1-3-11-15/h4-7H,1-3,8-11,14H2
• InChIKey: HTKAXRQMCRKDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(piperidin-1-yl)phenyl]ethanamine
• Synonyms: 2-(4-Piperidin-1-yl-phenyl)-ethylamine; 2-(4-piperidin-1-ylphenyl)ethanamine

Database IDs

• CAS Number: 38589-09-2
• MDL Number: MFCD08449806
• PubChem SID: 162055656
• PubChem CID: 217327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0945388
• LogD (pH = 7.4): -0.029199395
• Log P: 2.3460855
• Molar Refractivity: 65.857 cm^3
• Polarizability: 25.115288 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%