(2-methyl-1H-indol-5-yl)methanamine

• ChemBase ID: 115665
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: [nH]1c(cc2c1ccc(c2)CN)C
• Canonical SMILES: NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C10H12N2/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-5,12H,6,11H2,1H3
• InChIKey: OZQPOLJBMYZUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1H-indol-5-yl)methanamine
• IUPAC Traditional name: (2-methyl-1H-indol-5-yl)methanamine
• Synonyms: 1-(2-methyl-1H-indol-5-yl)methanamine; [(2-Methyl-1H-indol-5-yl)methyl]amine

Database IDs

• CAS Number: 36798-25-1
• MDL Number: MFCD05864579
• PubChem SID: 162100868
• PubChem CID: 12258875

CALCULATED PROPERTIES

• Acid pKa: 16.587757
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5811007
• LogD (pH = 7.4): -0.57302284
• Log P: 1.3973376
• Molar Refractivity: 50.7676 cm^3
• Polarizability: 20.767647 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.864

Product Information

• Purity: 95+%