[6-(4-benzylpiperazin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48571
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(c2ncc(cc2)CN)CCN(Cc2ccccc2)CC1
• Canonical SMILES: NCc1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4/c18-12-16-6-7-17(19-13-16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14,18H2
• InChIKey: FGORNCQKGZUGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-benzylpiperazin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-benzylpiperazin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(4-Benzyl-1-piperazinyl)-3-pyridinyl]-methanamine

Database IDs

• MDL Number: MFCD13561884
• PubChem SID: 162053334
• PubChem CID: 43528558

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0954852
• LogD (pH = 7.4): -0.2609247
• Log P: 2.1554358
• Molar Refractivity: 87.7793 cm^3
• Polarizability: 33.56482 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false