1-(4-methyl-1H-indol-3-yl)butan-2-amine

• ChemBase ID: 125442
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: Cc1c2c(CC(N)CC)c[nH]c2ccc1
• Canonical SMILES: CCC(Cc1c[nH]c2c1c(C)ccc2)N
• InChI: InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3
• InChIKey: XKHCIOVNXOVPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-indol-3-yl)butan-2-amine
• IUPAC Traditional name: 4-methyl-aet
• Synonyms: 4-Methyl-AET

Database IDs

• CAS Number: 28289-30-7
• PubChem SID: 162219792
• PubChem CID: 57466062; ?
• Chemspider ID: 26234938
• Wikipedia Title: 4-Methyl-AET

CALCULATED PROPERTIES

• Acid pKa: 17.540222
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.079381265
• LogD (pH = 7.4): 0.47903898
• Log P: 2.9389563
• Molar Refractivity: 64.3569 cm^3
• Polarizability: 26.22796 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)