(2-{[2-(dimethylamino)ethyl]amino}pyridin-3-yl)methanamine

• ChemBase ID: 278875
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: c1(c(CN)cccn1)NCCN(C)C
• Canonical SMILES: NCc1cccnc1NCCN(C)C
• InChI: InChI=1S/C10H18N4/c1-14(2)7-6-13-10-9(8-11)4-3-5-12-10/h3-5H,6-8,11H2,1-2H3,(H,12,13)
• InChIKey: TVHJBCJLQNFQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2-(dimethylamino)ethyl]amino}pyridin-3-yl)methanamine
• IUPAC Traditional name: (2-{[2-(dimethylamino)ethyl]amino}pyridin-3-yl)methanamine
• Synonyms: (2-{[2-(dimethylamino)ethyl]amino}pyridin-3-yl)methanamine

Database IDs

• MDL Number: MFCD16304025
• PubChem SID: 164334785
• PubChem CID: 54595020

CALCULATED PROPERTIES

• Acid pKa: 19.634655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.937988
• LogD (pH = 7.4): -2.781504
• Log P: -0.032777995
• Molar Refractivity: 60.9009 cm^3
• Polarizability: 22.83409 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%