N-(1H-indol-6-ylmethyl)cyclopropanamine

• ChemBase ID: 58074
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12[nH]ccc1ccc(c2)CNC1CC1
• Canonical SMILES: c1cc2c([nH]1)cc(cc2)CNC1CC1
• InChI: InChI=1S/C12H14N2/c1-2-10-5-6-13-12(10)7-9(1)8-14-11-3-4-11/h1-2,5-7,11,13-14H,3-4,8H2
• InChIKey: JSZLENRSYZZTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(1H-indol-6-ylmethyl)cyclopropanamine
• Synonyms: N-(1H-Indol-6-ylmethyl)cyclopropanamine

Database IDs

• MDL Number: MFCD11556359
• PubChem SID: 162062837
• PubChem CID: 33754759

CALCULATED PROPERTIES

• Acid pKa: 16.347221
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0725317
• LogD (pH = 7.4): 0.045405447
• Log P: 2.0959213
• Molar Refractivity: 57.6037 cm^3
• Polarizability: 23.795609 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