2-amino-1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase ID: 41414
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1(c(c(c(c1C)C)C#N)N)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(C)c(c(c1N)C#N)C
• InChI: InChI=1S/C15H17N3O/c1-10-11(2)18(15(17)14(10)8-16)9-12-4-6-13(19-3)7-5-12/h4-7H,9,17H2,1-3H3
• InChIKey: AZRNGFJHWODADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
• Synonyms: 2-Amino-1-(4-methoxybenzyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

Database IDs

• CAS Number: 451485-75-9
• MDL Number: MFCD03001262
• PubChem SID: 162046177
• PubChem CID: 2763948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6730008
• LogD (pH = 7.4): 2.673051
• Log P: 2.6730518
• Molar Refractivity: 76.6555 cm^3
• Polarizability: 28.406727 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%