[(1-methyl-1H-indol-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 15636
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: c1ccc2c(c1)n(c(c2)CNCc1ccncc1)C
• Canonical SMILES: Cn1c(CNCc2ccncc2)cc2c1cccc2
• InChI: InChI=1S/C16H17N3/c1-19-15(10-14-4-2-3-5-16(14)19)12-18-11-13-6-8-17-9-7-13/h2-10,18H,11-12H2,1H3
• InChIKey: LOIVBKCFMIUART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-indol-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(1-methylindol-2-yl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: [(1-Methyl-1H-indol-2-yl)methyl]-(pyridin-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD06801049
• PubChem SID: 160978943
• PubChem CID: 23004702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47377238
• LogD (pH = 7.4): 1.2203397
• Log P: 2.2808344
• Molar Refractivity: 77.6224 cm^3
• Polarizability: 31.295725 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