ethyl({[1-(pyridin-2-yl)piperidin-4-yl]methyl})amine

• ChemBase ID: 284965
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2ncccc2)CCC(CC1)CNCC
• Canonical SMILES: CCNCC1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C13H21N3/c1-2-14-11-12-6-9-16(10-7-12)13-5-3-4-8-15-13/h3-5,8,12,14H,2,6-7,9-11H2,1H3
• InChIKey: NPTBGAZVZJVVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[1-(pyridin-2-yl)piperidin-4-yl]methyl})amine
• IUPAC Traditional name: ethyl({[1-(pyridin-2-yl)piperidin-4-yl]methyl})amine
• Synonyms: ethyl({[1-(pyridin-2-yl)piperidin-4-yl]methyl})amine

Database IDs

• MDL Number: MFCD16806408
• PubChem SID: 180670496
• PubChem CID: 56828812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2033613
• LogD (pH = 7.4): -1.1152322
• Log P: 1.9192417
• Molar Refractivity: 68.3662 cm^3
• Polarizability: 26.114365 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%