5-chloro-2-(2-ethylpiperidin-1-yl)aniline

• ChemBase ID: 47646
• Molecular Formular: C13H19ClN2
• Molecular Mass: 238.75636
• Monoisotopic Mass: 238.1236763
• SMILES: N1(c2c(cc(cc2)Cl)N)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccc(cc1N)Cl
• InChI: InChI=1S/C13H19ClN2/c1-2-11-5-3-4-8-16(11)13-7-6-10(14)9-12(13)15/h6-7,9,11H,2-5,8,15H2,1H3
• InChIKey: OTJVYVHBVUKSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-ethylpiperidin-1-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(2-ethylpiperidin-1-yl)aniline
• Synonyms: 5-Chloro-2-(2-ethyl-1-piperidinyl)aniline

Database IDs

• MDL Number: MFCD11618643
• PubChem SID: 162052409
• PubChem CID: 17605553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5919986
• LogD (pH = 7.4): 3.6451504
• Log P: 3.6458719
• Molar Refractivity: 71.0766 cm^3
• Polarizability: 26.620014 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