(1H-indol-4-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 28435
• Molecular Formular: C15H15N3
• Molecular Mass: 237.2997
• Monoisotopic Mass: 237.1265975
• SMILES: c12c([nH]cc1)cccc2CNCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C15H15N3/c1-4-13(14-6-8-18-15(14)5-1)11-17-10-12-3-2-7-16-9-12/h1-9,17-18H,10-11H2
• InChIKey: RQKXFHJRRZKPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: (1H-indol-4-ylmethyl)(pyridin-3-ylmethyl)amine
• Synonyms: N-((1H-indol-4-yl)methyl)-1-(pyridin-3-yl)methanamine; N-(1H-Indol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-amine

Database IDs

• MDL Number: MFCD09455005
• PubChem SID: 160991742
• PubChem CID: 16646039

CALCULATED PROPERTIES

• Acid pKa: 16.341257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.88501495
• LogD (pH = 7.4): 0.6135643
• Log P: 2.1371574
• Molar Refractivity: 72.8482 cm^3
• Polarizability: 29.53452 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false