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

• ChemBase ID: 48446
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: c1(N2C(CC)CCCC2)c(CN)cccn1
• Canonical SMILES: CCC1CCCCN1c1ncccc1CN
• InChI: InChI=1S/C13H21N3/c1-2-12-7-3-4-9-16(12)13-11(10-14)6-5-8-15-13/h5-6,8,12H,2-4,7,9-10,14H2,1H3
• InChIKey: BKGAFVSADXOJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11624784
• PubChem SID: 162053209
• PubChem CID: 43266149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4871919
• LogD (pH = 7.4): 1.0270195
• Log P: 2.3733068
• Molar Refractivity: 68.2014 cm^3
• Polarizability: 26.109892 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