[6-(2-ethylpiperidin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48577
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2ncc(cc2)CN)C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1c1ccc(cn1)CN
• InChI: InChI=1S/C13H21N3/c1-2-12-5-3-4-8-16(12)13-7-6-11(9-14)10-15-13/h6-7,10,12H,2-5,8-9,14H2,1H3
• InChIKey: RBLHEKJKXLYENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2-ethylpiperidin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(2-ethylpiperidin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(2-Ethyl-1-piperidinyl)-3-pyridinyl]methanamine

Database IDs

• MDL Number: MFCD11624785
• PubChem SID: 162053340
• PubChem CID: 43266150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62338144
• LogD (pH = 7.4): 0.51013684
• Log P: 2.3733068
• Molar Refractivity: 68.2014 cm^3
• Polarizability: 26.10967 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false