1-(7-methyl-1H-indol-3-yl)butan-2-amine

• ChemBase ID: 125533
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: CCC(Cc1c[nH]c2c1cccc2C)N
• Canonical SMILES: CCC(Cc1c[nH]c2c1cccc2C)N
• InChI: InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-13-9(2)5-4-6-12(10)13/h4-6,8,11,15H,3,7,14H2,1-2H3
• InChIKey: NBLFITFQOPGXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methyl-1H-indol-3-yl)butan-2-amine
• IUPAC Traditional name: 7-Methyl-αET
• Synonyms: 7-Methyl-αET

Database IDs

• CAS Number: 13712-80-6
• PubChem SID: 162219883
• PubChem CID: 57469234
• Chemspider ID: 26286844
• Wikipedia Title: 7-Methyl-αET

CALCULATED PROPERTIES

• Acid pKa: 17.455755
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.07986583
• LogD (pH = 7.4): 0.46832663
• Log P: 2.9389563
• Molar Refractivity: 64.3569 cm^3
• Polarizability: 26.228657 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true