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

• ChemBase ID: 30431
• Molecular Formular: C14H19ClN2
• Molecular Mass: 250.76706
• Monoisotopic Mass: 250.1236763
• SMILES: n1(c(ccc1)CNCCc1ccccc1)C.Cl
• Canonical SMILES: Cn1cccc1CNCCc1ccccc1.Cl
• InChI: InChI=1S/C14H18N2.ClH/c1-16-11-5-8-14(16)12-15-10-9-13-6-3-2-4-7-13;/h2-8,11,15H,9-10,12H2,1H3;1H
• InChIKey: XKQOSNYYBHXUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506448
• PubChem SID: 160993738
• PubChem CID: 9549621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38303745
• LogD (pH = 7.4): 0.8108474
• Log P: 2.7682903
• Molar Refractivity: 68.2066 cm^3
• Polarizability: 26.419216 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