[(5-methoxy-1H-indol-3-yl)methyl](2-methylpropyl)amine

• ChemBase ID: 34238
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CNCC(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CNCC(C)C)c[nH]2
• InChI: InChI=1S/C14H20N2O/c1-10(2)7-15-8-11-9-16-14-5-4-12(17-3)6-13(11)14/h4-6,9-10,15-16H,7-8H2,1-3H3
• InChIKey: OQFQCYUVJYOFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methoxy-1H-indol-3-yl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(5-methoxy-1H-indol-3-yl)methyl](2-methylpropyl)amine
• Synonyms: N-[(5-Methoxy-1H-indol-3-yl)methyl]-2-methylpropan-1-amine

Database IDs

• MDL Number: MFCD12027027
• PubChem SID: 160997545
• PubChem CID: 25219437

CALCULATED PROPERTIES

• Acid pKa: 16.304533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5110275
• LogD (pH = 7.4): 0.03121302
• Log P: 2.7169886
• Molar Refractivity: 70.5999 cm^3
• Polarizability: 28.84554 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds