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

• ChemBase ID: 247195
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(c(n(c(c1C)C)CCCOCC)N)C#N
• Canonical SMILES: CCOCCCn1c(C)c(c(c1N)C#N)C
• InChI: InChI=1S/C12H19N3O/c1-4-16-7-5-6-15-10(3)9(2)11(8-13)12(15)14/h4-7,14H2,1-3H3
• InChIKey: OWMASLMSKGJZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655399
• PubChem SID: 164303105
• PubChem CID: 4962017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4759828
• LogD (pH = 7.4): 1.4760414
• Log P: 1.4760422
• Molar Refractivity: 66.2372 cm^3
• Polarizability: 24.355385 Å^3
• Polar Surface Area: 63.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.914

Product Information

• Purity: 95%