[4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine

• ChemBase ID: 278166
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N1(c2ccc(cc2)CN)CC=CC1
• Canonical SMILES: NCc1ccc(cc1)N1CC=CC1
• InChI: InChI=1S/C11H14N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-6H,7-9,12H2
• InChIKey: QOYVTVIMZAZBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2,5-dihydropyrrol-1-yl)phenyl]methanamine
• Synonyms: [4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD19982518
• PubChem SID: 164334076
• PubChem CID: 53626256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4363732
• LogD (pH = 7.4): -0.5986876
• Log P: 1.5627488
• Molar Refractivity: 57.3096 cm^3
• Polarizability: 21.266844 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%