3-[2-(4-methylpiperidin-1-yl)ethyl]aniline

• ChemBase ID: 246085
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(CCc2cc(N)ccc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCc1cccc(c1)N
• InChI: InChI=1S/C14H22N2/c1-12-5-8-16(9-6-12)10-7-13-3-2-4-14(15)11-13/h2-4,11-12H,5-10,15H2,1H3
• InChIKey: LKJFOFILEZIHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
• IUPAC Traditional name: 3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
• Synonyms: 3-[2-(4-methylpiperidin-1-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD10021265
• PubChem SID: 164301995
• PubChem CID: 28720818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91271
• LogD (pH = 7.4): 0.28019658
• Log P: 2.511763
• Molar Refractivity: 70.7467 cm^3
• Polarizability: 26.964626 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%