[2-(2-ethylpiperidin-1-yl)phenyl]methanamine

• ChemBase ID: 49111
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(c2c(CN)cccc2)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccccc1CN
• InChI: InChI=1S/C14H22N2/c1-2-13-8-5-6-10-16(13)14-9-4-3-7-12(14)11-15/h3-4,7,9,13H,2,5-6,8,10-11,15H2,1H3
• InChIKey: MSARTHKMBLJENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-ethylpiperidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(2-ethylpiperidin-1-yl)phenyl]methanamine
• Synonyms: [2-(2-Ethyl-1-piperidinyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11624782
• PubChem SID: 162053874
• PubChem CID: 43266147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.060758337
• LogD (pH = 7.4): 1.333616
• Log P: 2.9965217
• Molar Refractivity: 70.0448 cm^3
• Polarizability: 27.040487 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false