[(1-methyl-1H-indol-3-yl)methyl](2-phenylethyl)amine hydrochloride

• ChemBase ID: 30432
• Molecular Formular: C18H21ClN2
• Molecular Mass: 300.82574
• Monoisotopic Mass: 300.13932636
• SMILES: n1(cc(c2c1cccc2)CNCCc1ccccc1)C.Cl
• Canonical SMILES: Cn1cc(c2c1cccc2)CNCCc1ccccc1.Cl
• InChI: InChI=1S/C18H20N2.ClH/c1-20-14-16(17-9-5-6-10-18(17)20)13-19-12-11-15-7-3-2-4-8-15;/h2-10,14,19H,11-13H2,1H3;1H
• InChIKey: BWGXCQDHOZYZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-indol-3-yl)methyl](2-phenylethyl)amine hydrochloride
• IUPAC Traditional name: [(1-methylindol-3-yl)methyl](2-phenylethyl)amine hydrochloride
• Synonyms: (1-Methyl-1H-indol-3-ylmethyl)-phenethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD08456891
• PubChem SID: 160993739
• PubChem CID: 45156269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6461355
• LogD (pH = 7.4): 1.3175193
• Log P: 3.867167
• Molar Refractivity: 84.6568 cm^3
• Polarizability: 34.025433 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false