[4-(1H-pyrrol-1-yl)phenyl]methanamine

• ChemBase ID: 80765
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2ccc(cc2)CN)cccc1
• Canonical SMILES: NCc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9,12H2
• InChIKey: FGXCYGHFHAVYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrrol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrrol-1-yl)phenyl]methanamine
• Synonyms: 4-(1H-pyrrol-1-yl)benzylamine; 1-[4-(Aminomethyl)phenyl]-1H-pyrrole; 4-(1H-Pyrrol-1-yl)benzylamine; [4-(1H-Pyrrol-1-yl)phenyl]methylamine

Database IDs

• CAS Number: 465514-27-6
• MDL Number: MFCD03659728
• PubChem SID: 162067885
• PubChem CID: 736540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6797879
• LogD (pH = 7.4): -0.5015606
• Log P: 1.679
• Molar Refractivity: 64.2838 cm^3
• Polarizability: 21.761675 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%