(3-methylbutyl)(pyridin-4-ylmethyl)amine hydrochloride

• ChemBase ID: 124078
• Molecular Formular: C11H19ClN2
• Molecular Mass: 214.73496
• Monoisotopic Mass: 214.1236763
• SMILES: n1ccc(CNCCC(C)C)cc1.Cl
• Canonical SMILES: CC(CCNCc1ccncc1)C.Cl
• InChI: InChI=1S/C11H18N2.ClH/c1-10(2)3-6-13-9-11-4-7-12-8-5-11;/h4-5,7-8,10,13H,3,6,9H2,1-2H3;1H
• InChIKey: RRNWISVKKQRYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylbutyl)(pyridin-4-ylmethyl)amine hydrochloride
• IUPAC Traditional name: (3-methylbutyl)(pyridin-4-ylmethyl)amine hydrochloride
• Synonyms: 3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine hydrochloride

Database IDs

• PubChem SID: 162218431
• PubChem CID: 17206481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2638708
• LogD (pH = 7.4): -0.2567094
• Log P: 1.9248403
• Molar Refractivity: 55.5713 cm^3
• Polarizability: 22.036299 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl