4-[2-amino-1-(2,3-dihydro-1H-indol-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase ID: 118372
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(CC1)cccc2)C(c1ccc(N(C)C)cc1)CN
• Canonical SMILES: NCC(N1CCc2c1cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H23N3/c1-20(2)16-9-7-15(8-10-16)18(13-19)21-12-11-14-5-3-4-6-17(14)21/h3-10,18H,11-13,19H2,1-2H3
• InChIKey: XQCDZEWIWQFYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-1-(2,3-dihydro-1H-indol-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-amino-1-(2,3-dihydroindol-1-yl)ethyl]-N,N-dimethylaniline
• Synonyms: {4-[2-amino-1-(2,3-dihydro-1H-indol-1-yl)ethyl]phenyl}dimethylamine

Database IDs

• MDL Number: MFCD09740289
• PubChem SID: 162102594
• PubChem CID: 16793467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16939856
• LogD (pH = 7.4): 1.2439096
• Log P: 3.2164783
• Molar Refractivity: 90.4574 cm^3
• Polarizability: 34.016674 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.635

Product Information

• Purity: 95+%