N-[(2-methyl-1H-indol-3-yl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 55583
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: c1(c([nH]c2c1cccc2)C)CNC1CC1.Cl
• Canonical SMILES: Cc1[nH]c2c(c1CNC1CC1)cccc2.Cl
• InChI: InChI=1S/C13H16N2.ClH/c1-9-12(8-14-10-6-7-10)11-4-2-3-5-13(11)15-9;/h2-5,10,14-15H,6-8H2,1H3;1H
• InChIKey: FSXOSCGXSZCCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1H-indol-3-yl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(2-methyl-1H-indol-3-yl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-[(2-Methyl-1H-indol-3-yl)methyl]-cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD18071400
• PubChem SID: 162060346
• PubChem CID: 56773633

CALCULATED PROPERTIES

• Acid pKa: 16.186161
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.89493716
• LogD (pH = 7.4): 0.09347326
• Log P: 2.2954824
• Molar Refractivity: 62.7534 cm^3
• Polarizability: 25.558416 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