(1H-indol-3-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 16141
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(c[nH]c2c1cccc2)CNCC1OCCC1
• Canonical SMILES: C1COC(C1)CNCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H18N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-2,5-6,9,12,15-16H,3-4,7-8,10H2
• InChIKey: GUAGFSDMDPMFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (1H-indol-3-ylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: (1H-Indol-3-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD05861753
• PubChem SID: 160979448
• PubChem CID: 3156814

CALCULATED PROPERTIES

• Acid pKa: 15.975929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1185377
• LogD (pH = 7.4): 0.0041717794
• Log P: 2.0489457
• Molar Refractivity: 68.6472 cm^3
• Polarizability: 28.120092 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false