(1H-indol-3-ylmethyl)(1-phenylethyl)amine

• ChemBase ID: 59613
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c1(c[nH]c2c1cccc2)CNC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2/c1-13(14-7-3-2-4-8-14)18-11-15-12-19-17-10-6-5-9-16(15)17/h2-10,12-13,18-19H,11H2,1H3
• InChIKey: QRDBVPJGBQYKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-3-ylmethyl)(1-phenylethyl)amine
• IUPAC Traditional name: (1H-indol-3-ylmethyl)(1-phenylethyl)amine
• Synonyms: N-((1H-indol-3-yl)methyl)-1-phenylethanamine; N-(1H-Indol-3-ylmethyl)-1-phenylethanamine

Database IDs

• MDL Number: MFCD11108894
• PubChem SID: 162064376
• PubChem CID: 4177439

CALCULATED PROPERTIES

• Acid pKa: 15.975705
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6187742
• LogD (pH = 7.4): 1.8074354
• Log P: 3.7714047
• Molar Refractivity: 79.4239 cm^3
• Polarizability: 32.34614 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds