4-(2,5-dihydro-1H-pyrrol-3-yl)-N,N-dimethylaniline

• ChemBase ID: 246016
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: C1(=CCNC1)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C1=CCNC1)C
• InChI: InChI=1S/C12H16N2/c1-14(2)12-5-3-10(4-6-12)11-7-8-13-9-11/h3-7,13H,8-9H2,1-2H3
• InChIKey: BAFAQAMERJAIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-3-yl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(2,5-dihydro-1H-pyrrol-3-yl)-N,N-dimethylaniline
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-3-yl)-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD20689059
• PubChem SID: 164301926
• PubChem CID: 16005222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4865336
• LogD (pH = 7.4): -0.953099
• Log P: 1.7867547
• Molar Refractivity: 61.8486 cm^3
• Polarizability: 23.191135 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%