5-(aminomethyl)-N-butyl-N-methylpyridin-2-amine

• ChemBase ID: 48564
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1c(N(CCCC)C)ccc(c1)CN
• Canonical SMILES: CCCCN(c1ccc(cn1)CN)C
• InChI: InChI=1S/C11H19N3/c1-3-4-7-14(2)11-6-5-10(8-12)9-13-11/h5-6,9H,3-4,7-8,12H2,1-2H3
• InChIKey: RTXOPHDJPSRHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-butyl-N-methylpyridin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-butyl-N-methylpyridin-2-amine
• Synonyms: 5-(Aminomethyl)-N-butyl-N-methyl-2-pyridinamine

Database IDs

• MDL Number: MFCD09811492
• PubChem SID: 162053327
• PubChem CID: 20114558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0949067
• LogD (pH = 7.4): 0.04232803
• Log P: 1.9077423
• Molar Refractivity: 60.9902 cm^3
• Polarizability: 23.15565 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false