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

• ChemBase ID: 125443
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: CC(N)Cc1c2c([nH]c1)cccc2C
• Canonical SMILES: CC(Cc1c[nH]c2c1c(C)ccc2)N
• InChI: InChI=1S/C12H16N2/c1-8-4-3-5-11-12(8)10(7-14-11)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3
• InChIKey: KEOYEGHPRBDSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1H-indol-3-yl)propan-2-amine
• IUPAC Traditional name: 4-methyl-amt
• Synonyms: 4-Methyl-AMT

Database IDs

• CAS Number: 3569-29-7
• PubChem SID: 162219793
• PubChem CID: 28806639; 53990585
• Chemspider ID: 25392939
• Wikipedia Title: 4-Methyl-AMT

CALCULATED PROPERTIES

• Acid pKa: 17.543282
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6008156
• LogD (pH = 7.4): -0.020315574
• Log P: 2.4164338
• Molar Refractivity: 59.8329 cm^3
• Polarizability: 24.381454 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

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