N-(4-methylpentan-2-yl)-1H-indol-5-amine

• ChemBase ID: 267743
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: c12c([nH]cc2)ccc(NC(CC(C)C)C)c1
• Canonical SMILES: CC(CC(Nc1ccc2c(c1)cc[nH]2)C)C
• InChI: InChI=1S/C14H20N2/c1-10(2)8-11(3)16-13-4-5-14-12(9-13)6-7-15-14/h4-7,9-11,15-16H,8H2,1-3H3
• InChIKey: DCFMXSPWJPISNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylpentan-2-yl)-1H-indol-5-amine
• IUPAC Traditional name: N-(4-methylpentan-2-yl)-1H-indol-5-amine
• Synonyms: N-(4-methylpentan-2-yl)-1H-indol-5-amine

Database IDs

• MDL Number: MFCD11160658
• PubChem SID: 164323653
• PubChem CID: 43204255

CALCULATED PROPERTIES

• Acid pKa: 17.35589
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.5259173
• LogD (pH = 7.4): 3.5716634
• Log P: 3.572279
• Molar Refractivity: 70.1793 cm^3
• Polarizability: 27.82378 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.926

Product Information

• Purity: 95%