(1,2-dimethyl-1H-indol-5-yl)methanamine

• ChemBase ID: 115666
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: n1(c(cc2c1ccc(c2)CN)C)C
• Canonical SMILES: NCc1ccc2c(c1)cc(n2C)C
• InChI: InChI=1S/C11H14N2/c1-8-5-10-6-9(7-12)3-4-11(10)13(8)2/h3-6H,7,12H2,1-2H3
• InChIKey: RBJKUVYKEPJFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14529057
• PubChem SID: 162100360
• PubChem CID: 430878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3572881
• LogD (pH = 7.4): -0.34830418
• Log P: 1.6210136
• Molar Refractivity: 55.6643 cm^3
• Polarizability: 22.526716 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.254

Product Information

• Purity: 95+%