1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase ID: 14216
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: C1(NCc2ccncc2)CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C12H19N3/c1-15-8-4-12(5-9-15)14-10-11-2-6-13-7-3-11/h2-3,6-7,12,14H,4-5,8-10H2,1H3
• InChIKey: KBQJZXOYBNRYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• Synonyms: 1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine; (1-Methyl-piperidin-4-yl)-pyridin-4-ylmethyl-amine

Database IDs

• CAS Number: 416868-54-7
• MDL Number: MFCD02105934
• PubChem SID: 160977523
• PubChem CID: 784511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.750108
• LogD (pH = 7.4): -2.2871106
• Log P: 0.34072834
• Molar Refractivity: 62.6002 cm^3
• Polarizability: 24.662876 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false