[(1-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 15637
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1ccc2c(c1)n(c(c2)CNCc1cccnc1)C
• Canonical SMILES: Cn1c(CNCc2cccnc2)cc2c1cccc2
• InChI: InChI=1S/C16H17N3/c1-19-15(9-14-6-2-3-7-16(14)19)12-18-11-13-5-4-8-17-10-13/h2-10,18H,11-12H2,1H3
• InChIKey: XSHUPXCAYYEEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-indol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-methylindol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: [(1-Methyl-1H-indol-2-yl)methyl]-(pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD06801048
• PubChem SID: 160978944
• PubChem CID: 23004703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40559378
• LogD (pH = 7.4): 1.3089228
• Log P: 2.2808344
• Molar Refractivity: 77.6224 cm^3
• Polarizability: 31.295994 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false