N-(1H-indol-5-ylmethyl)cyclopropanamine

• ChemBase ID: 28501
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c([nH]cc1)ccc(c2)CNC1CC1
• Canonical SMILES: c1[nH]c2c(c1)cc(cc2)CNC1CC1
• InChI: InChI=1S/C12H14N2/c1-4-12-10(5-6-13-12)7-9(1)8-14-11-2-3-11/h1,4-7,11,13-14H,2-3,8H2
• InChIKey: TVNKCYWCLOJUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(1H-indol-5-ylmethyl)cyclopropanamine
• Synonyms: N-((1H-indol-5-yl)methyl)cyclopropanamine; N-(1H-Indol-5-ylmethyl)cyclopropanamine

Database IDs

• MDL Number: MFCD09971240
• PubChem SID: 160991808
• PubChem CID: 17221732

CALCULATED PROPERTIES

• Acid pKa: 16.408566
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0729252
• LogD (pH = 7.4): 0.043056827
• Log P: 2.0959213
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 23.795559 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false