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

• ChemBase ID: 48434
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: c1(c(CN)cccn1)N(CCO)CC
• Canonical SMILES: OCCN(c1ncccc1CN)CC
• InChI: InChI=1S/C10H17N3O/c1-2-13(6-7-14)10-9(8-11)4-3-5-12-10/h3-5,14H,2,6-8,11H2,1H3
• InChIKey: DXYHMAVBVDAQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12772683
• PubChem SID: 162053197
• PubChem CID: 53408851

CALCULATED PROPERTIES

• Acid pKa: 15.576593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6114364
• LogD (pH = 7.4): -1.0964303
• Log P: 0.25054917
• Molar Refractivity: 58.1575 cm^3
• Polarizability: 21.916388 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false