dimethyl[(5-methyl-1H-indol-3-yl)methyl]amine

• ChemBase ID: 36047
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c1(ccc2[nH]cc(c2c1)CN(C)C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C12H16N2/c1-9-4-5-12-11(6-9)10(7-13-12)8-14(2)3/h4-7,13H,8H2,1-3H3
• InChIKey: GXCDTJAVATWRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(5-methyl-1H-indol-3-yl)methyl]amine
• IUPAC Traditional name: dimethyl[(5-methyl-1H-indol-3-yl)methyl]amine
• Synonyms: N,N-Dimethyl-1-(5-methyl-1H-indol-3-yl)methanamine

Database IDs

• CAS Number: 30218-58-7
• MDL Number: MFCD00022732
• PubChem SID: 160999354
• PubChem CID: 34855

CALCULATED PROPERTIES

• Acid pKa: 16.235052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8009888
• LogD (pH = 7.4): 0.6226942
• Log P: 2.526826
• Molar Refractivity: 60.7284 cm^3
• Polarizability: 24.462307 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%