1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-amine

• ChemBase ID: 281702
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: n1(c2c(cc1CC)C(N)CCC2)Cc1ccccc1
• Canonical SMILES: CCc1cc2c(n1Cc1ccccc1)CCCC2N
• InChI: InChI=1S/C17H22N2/c1-2-14-11-15-16(18)9-6-10-17(15)19(14)12-13-7-4-3-5-8-13/h3-5,7-8,11,16H,2,6,9-10,12,18H2,1H3
• InChIKey: YKSIIWSUAWYPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-amine
• IUPAC Traditional name: 1-benzyl-2-ethyl-4,5,6,7-tetrahydroindol-4-amine
• Synonyms: 1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-amine

Database IDs

• MDL Number: MFCD14705918
• PubChem SID: 180667233
• PubChem CID: 47003468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59106
• LogD (pH = 7.4): 1.2800635
• Log P: 3.6020179
• Molar Refractivity: 80.6865 cm^3
• Polarizability: 31.130981 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%