N-(1H-indol-4-ylmethyl)cyclopropanamine

• ChemBase ID: 119953
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c([nH]cc1)cccc2CNC1CC1
• Canonical SMILES: c1cc(CNC2CC2)c2c(c1)[nH]cc2
• InChI: InChI=1S/C12H14N2/c1-2-9(8-14-10-4-5-10)11-6-7-13-12(11)3-1/h1-3,6-7,10,13-14H,4-5,8H2
• InChIKey: NYVABPMIBFPJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)cyclopropanamine
• Synonyms: N-((1H-indol-4-yl)methyl)cyclopropanamine

Database IDs

• PubChem SID: 162108157
• PubChem CID: 17221024

CALCULATED PROPERTIES

• Acid pKa: 16.341259
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.099143
• LogD (pH = 7.4): -0.14507163
• Log P: 2.0959213
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 23.796396 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true