(1H-indol-4-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase ID: 28434
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c12c([nH]cc1)cccc2CNCC1OCCC1
• Canonical SMILES: C1COC(C1)CNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C14H18N2O/c1-3-11(13-6-7-16-14(13)5-1)9-15-10-12-4-2-8-17-12/h1,3,5-7,12,15-16H,2,4,8-10H2
• InChIKey: IEUVUIUBXFYRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC Traditional name: (1H-indol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• Synonyms: N-(1H-Indol-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• MDL Number: MFCD09455119
• PubChem SID: 160991741
• PubChem CID: 16767492

CALCULATED PROPERTIES

• Acid pKa: 16.341274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1263483
• LogD (pH = 7.4): -0.04403233
• Log P: 2.0489457
• Molar Refractivity: 68.6472 cm^3
• Polarizability: 28.119753 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