2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-amine

• ChemBase ID: 250724
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: n1(c(cc(c1C)CCN)C)c1ccccc1
• Canonical SMILES: NCCc1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C14H18N2/c1-11-10-13(8-9-15)12(2)16(11)14-6-4-3-5-7-14/h3-7,10H,8-9,15H2,1-2H3
• InChIKey: DWIMHBFTVNRUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanamine
• Synonyms: 2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanamine

Database IDs

• MDL Number: MFCD07686044
• PubChem SID: 164306634
• PubChem CID: 7064076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4258393
• LogD (pH = 7.4): -0.38299677
• Log P: 1.9597
• Molar Refractivity: 79.3382 cm^3
• Polarizability: 27.055773 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%