4-[2-(piperidin-1-yl)ethyl]aniline

• ChemBase ID: 261918
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CCc2ccc(N)cc2)CCCCC1
• Canonical SMILES: Nc1ccc(cc1)CCN1CCCCC1
• InChI: InChI=1S/C13H20N2/c14-13-6-4-12(5-7-13)8-11-15-9-2-1-3-10-15/h4-7H,1-3,8-11,14H2
• InChIKey: BUEFNCLNVXCFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-1-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(piperidin-1-yl)ethyl]aniline
• Synonyms: 4-[2-(piperidin-1-yl)ethyl]aniline; 4-(2-PIPERIDIN-1-YL-ETHYL)-ANILINE

Database IDs

• CAS Number: 168897-21-0
• MDL Number: MFCD04114506
• PubChem SID: 164317828
• PubChem CID: 10703400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2205946
• LogD (pH = 7.4): -0.04690885
• Log P: 2.224744
• Molar Refractivity: 66.1981 cm^3
• Polarizability: 25.117077 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%; 98%