4-(2-ethylpiperidin-1-yl)-3-methylaniline

• ChemBase ID: 47827
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(c2c(cc(cc2)N)C)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccc(cc1C)N
• InChI: InChI=1S/C14H22N2/c1-3-13-6-4-5-9-16(13)14-8-7-12(15)10-11(14)2/h7-8,10,13H,3-6,9,15H2,1-2H3
• InChIKey: YYURIJVGKUHVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylpiperidin-1-yl)-3-methylaniline
• IUPAC Traditional name: 4-(2-ethylpiperidin-1-yl)-3-methylaniline
• Synonyms: 4-(2-Ethyl-1-piperidinyl)-3-methylaniline

Database IDs

• MDL Number: MFCD11624793
• PubChem SID: 162052590
• PubChem CID: 43266300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5048593
• LogD (pH = 7.4): 3.1452155
• Log P: 3.5552487
• Molar Refractivity: 71.313 cm^3
• Polarizability: 26.561789 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false