2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 264063
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c(c(c(n1c1cc(cc(c1)OC)OC)C)C)C#N)N
• Canonical SMILES: COc1cc(OC)cc(c1)n1c(C)c(c(c1N)C#N)C
• InChI: InChI=1S/C15H17N3O2/c1-9-10(2)18(15(17)14(9)8-16)11-5-12(19-3)7-13(6-11)20-4/h5-7H,17H2,1-4H3
• InChIKey: XMTMRTPZQIRCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• MDL Number: MFCD12653325
• PubChem SID: 164319973
• PubChem CID: 43336914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5125831
• LogD (pH = 7.4): 1.5125998
• Log P: 1.5126
• Molar Refractivity: 88.603 cm^3
• Polarizability: 29.843412 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%