4-[3-(aminomethyl)-2,5-dimethyl-1H-pyrrol-1-yl]-N,N-dimethylaniline

• ChemBase ID: 118031
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(N(C)C)cc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C15H21N3/c1-11-9-13(10-16)12(2)18(11)15-7-5-14(6-8-15)17(3)4/h5-9H,10,16H2,1-4H3
• InChIKey: DPUYWPDXDDFNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(aminomethyl)-2,5-dimethyl-1H-pyrrol-1-yl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[3-(aminomethyl)-2,5-dimethylpyrrol-1-yl]-N,N-dimethylaniline
• Synonyms: {4-[3-(aminomethyl)-2,5-dimethyl-1H-pyrrol-1-yl]phenyl}dimethylamine

Database IDs

• MDL Number: MFCD16653348
• PubChem SID: 162089443
• PubChem CID: 45496716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.419657
• LogD (pH = 7.4): -0.21438979
• Log P: 1.9724
• Molar Refractivity: 89.0118 cm^3
• Polarizability: 30.081882 Å^3
• Polar Surface Area: 34.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.609

Product Information

• Purity: 95+%