(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine

• ChemBase ID: 118010
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: n1(c(c(cc1C)CN)C)Cc1ccccc1
• Canonical SMILES: NCc1cc(n(c1C)Cc1ccccc1)C
• InChI: InChI=1S/C14H18N2/c1-11-8-14(9-15)12(2)16(11)10-13-6-4-3-5-7-13/h3-8H,9-10,15H2,1-2H3
• InChIKey: GBLVMFFJGRFAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine
• IUPAC Traditional name: (1-benzyl-2,5-dimethylpyrrol-3-yl)methanamine
• Synonyms: [(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]amine

Database IDs

• MDL Number: MFCD16653335
• PubChem SID: 162090843
• PubChem CID: 45496703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47019964
• LogD (pH = 7.4): 0.39445147
• Log P: 2.5261703
• Molar Refractivity: 69.0989 cm^3
• Polarizability: 26.334784 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.828

Product Information

• Purity: 95+%