N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 10884
• Molecular Formular: C15H23Cl2N3
• Molecular Mass: 316.26922
• Monoisotopic Mass: 315.12690311
• SMILES: [nH]1cc(c2c1cccc2)CCNC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)NCCc1c[nH]c2c1cccc2.Cl.Cl
• InChI: InChI=1S/C15H21N3.2ClH/c1-2-4-15-14(3-1)12(11-18-15)5-10-17-13-6-8-16-9-7-13;;/h1-4,11,13,16-18H,5-10H2;2*1H
• InChIKey: ROXUKWUGMFSIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-piperidin-4-ylamine dihydrochloride

Database IDs

• CAS Number: 435342-22-6
• MDL Number: MFCD02626046
• PubChem SID: 160974191
• PubChem CID: 17387282

CALCULATED PROPERTIES

• Acid pKa: 17.167574
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.311079
• LogD (pH = 7.4): -2.3372796
• Log P: 1.5627761
• Molar Refractivity: 75.3039 cm^3
• Polarizability: 30.767899 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false