2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 279992
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: c1(c[nH]c2c1cccc2)C(N1CCCC1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)N1CCCC1
• InChI: InChI=1S/C14H19N3/c15-9-14(17-7-3-4-8-17)12-10-16-13-6-2-1-5-11(12)13/h1-2,5-6,10,14,16H,3-4,7-9,15H2
• InChIKey: HDFMTMKGSKNKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-(pyrrolidin-1-yl)ethanamine
• Synonyms: 2-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanamine

Database IDs

• MDL Number: MFCD08445167
• PubChem SID: 164335902
• PubChem CID: 16228583

CALCULATED PROPERTIES

• Acid pKa: 15.913519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9227827
• LogD (pH = 7.4): -0.7445122
• Log P: 1.6819853
• Molar Refractivity: 70.8482 cm^3
• Polarizability: 29.000696 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%