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

• ChemBase ID: 28460
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: c12[nH]ccc1ccc(c2)CNC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C15H20N2/c1-2-4-14(5-3-1)17-11-12-6-7-13-8-9-16-15(13)10-12/h6-10,14,16-17H,1-5,11H2
• InChIKey: OILRJBJNDOPALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972008
• PubChem SID: 160991767
• PubChem CID: 28307681

CALCULATED PROPERTIES

• Acid pKa: 16.347221
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.20479243
• LogD (pH = 7.4): 0.81092656
• Log P: 3.4296272
• Molar Refractivity: 71.4067 cm^3
• Polarizability: 29.335701 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