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

• ChemBase ID: 245951
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(c2ccncc2)CCC(CC1)CCNC
• Canonical SMILES: CNCCC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C13H21N3/c1-14-7-2-12-5-10-16(11-6-12)13-3-8-15-9-4-13/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3
• InChIKey: ILTZZZSSHMENHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19634955
• PubChem SID: 164301861
• PubChem CID: 59597773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.883419
• LogD (pH = 7.4): -2.3863144
• Log P: 1.3345912
• Molar Refractivity: 67.9821 cm^3
• Polarizability: 26.109806 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%