(1H-indol-5-ylmethyl)(2-phenylethyl)amine

• ChemBase ID: 58072
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c12c([nH]cc1)ccc(c2)CNCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H18N2/c1-2-4-14(5-3-1)8-10-18-13-15-6-7-17-16(12-15)9-11-19-17/h1-7,9,11-12,18-19H,8,10,13H2
• InChIKey: QNMQDKKONVTKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-5-ylmethyl)(2-phenylethyl)amine
• IUPAC Traditional name: (1H-indol-5-ylmethyl)(2-phenylethyl)amine
• Synonyms: N-(1H-Indol-5-ylmethyl)-2-phenylethanamine

Database IDs

• MDL Number: MFCD13248779
• PubChem SID: 162062835
• PubChem CID: 17221747

CALCULATED PROPERTIES

• Acid pKa: 16.40857
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.4305375
• LogD (pH = 7.4): 1.2131432
• Log P: 3.643491
• Molar Refractivity: 79.7601 cm^3
• Polarizability: 32.2651 Å^3
• Polar Surface Area: 27.82 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