2-{[3-(aminomethyl)pyridin-2-yl](methyl)amino}ethan-1-ol

• ChemBase ID: 48429
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(c(CN)cccn1)N(CCO)C
• Canonical SMILES: OCCN(c1ncccc1CN)C
• InChI: InChI=1S/C9H15N3O/c1-12(5-6-13)9-8(7-10)3-2-4-11-9/h2-4,13H,5-7,10H2,1H3
• InChIKey: UPOMXXBWJRCFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(aminomethyl)pyridin-2-yl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[3-(aminomethyl)pyridin-2-yl](methyl)amino}ethanol
• Synonyms: 2-[[3-(Aminomethyl)-2-pyridinyl](methyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD12813429
• PubChem SID: 162053192
• PubChem CID: 53408852

CALCULATED PROPERTIES

• Acid pKa: 15.577165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9716806
• LogD (pH = 7.4): -1.454662
• Log P: -0.106258795
• Molar Refractivity: 53.4089 cm^3
• Polarizability: 20.07521 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false