2-(1-methyl-1H-pyrrol-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine

• ChemBase ID: 118314
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: N1(C(c2n(ccc2)C)CN)Cc2c(CC1)cccc2
• Canonical SMILES: NCC(c1cccn1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H21N3/c1-18-9-4-7-15(18)16(11-17)19-10-8-13-5-2-3-6-14(13)12-19/h2-7,9,16H,8,10-12,17H2,1H3
• InChIKey: RHHWRLQMQJQVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethanamine
• Synonyms: [2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethyl]amine

Database IDs

• MDL Number: MFCD11987045
• PubChem SID: 162098081
• PubChem CID: 44116829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8742723
• LogD (pH = 7.4): 0.5358355
• Log P: 2.1653488
• Molar Refractivity: 79.6759 cm^3
• Polarizability: 30.883419 Å^3
• Polar Surface Area: 34.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.14

Product Information

• Purity: 95+%