1-(2-methylpropyl)-1H-indol-5-amine

• ChemBase ID: 121302
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1(c2c(cc1)cc(cc2)N)CC(C)C
• Canonical SMILES: CC(Cn1ccc2c1ccc(c2)N)C
• InChI: InChI=1S/C12H16N2/c1-9(2)8-14-6-5-10-7-11(13)3-4-12(10)14/h3-7,9H,8,13H2,1-2H3
• InChIKey: DYLXFJYFIPXDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-indol-5-amine
• IUPAC Traditional name: 1-(2-methylpropyl)indol-5-amine
• Synonyms: 1-(2-methylpropyl)-1H-indol-5-amine; 1-isobutyl-1H-indol-5-amine

Database IDs

• MDL Number: MFCD11213924
• PubChem SID: 162215655
• PubChem CID: 43165346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.702469
• LogD (pH = 7.4): 2.7109518
• Log P: 2.711061
• Molar Refractivity: 60.4858 cm^3
• Polarizability: 24.04444 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.053

Product Information

• Purity: 95%