(1H-indol-5-ylmethyl)(pyridin-3-ylmethyl)amine dihydrochloride

• ChemBase ID: 33894
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: c12c([nH]cc1)ccc(c2)CNCc1cnccc1.Cl.Cl
• Canonical SMILES: c1ccc(cn1)CNCc1ccc2c(c1)cc[nH]2.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c1-2-13(10-16-6-1)11-17-9-12-3-4-15-14(8-12)5-7-18-15;;/h1-8,10,17-18H,9,11H2;2*1H
• InChIKey: ZWDXTPUBPSTSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-5-ylmethyl)(pyridin-3-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: (1H-indol-5-ylmethyl)(pyridin-3-ylmethyl)amine dihydrochloride
• Synonyms: N-(1H-Indol-5-ylmethyl)-N-(pyridin-3-ylmethyl)-amine dihydrochloride

Database IDs

• MDL Number: MFCD12026960
• PubChem SID: 160997201
• PubChem CID: 46736932

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.7870554
• LogD (pH = 7.4): 0.81547207
• Log P: 2.1371574
• Molar Refractivity: 72.8482 cm^3
• Polarizability: 29.533688 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.408566
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false