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

• ChemBase ID: 232066
• Molecular Formular: C18H22ClN3
• Molecular Mass: 315.84038
• Monoisotopic Mass: 315.1502254
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(N(C)C)cc1)CN.Cl
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C18H21N3.ClH/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18;/h3-10,12,16,20H,11,19H2,1-2H3;1H
• InChIKey: SLTDCTOZNGCSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987305
• PubChem SID: 164287976
• PubChem CID: 43810393

CALCULATED PROPERTIES

• Acid pKa: 16.62393
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0021201558
• LogD (pH = 7.4): 0.8389743
• Log P: 3.0932581
• Molar Refractivity: 89.3681 cm^3
• Polarizability: 35.203968 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%
• Salt Data: HCl