[3-(1H-pyrrol-1-yl)phenyl]methanamine

• ChemBase ID: 80725
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: NCc1cc(ccc1)n1cccc1
• Canonical SMILES: NCc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2
• InChIKey: XLBYUDUEHVKUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrrol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrrol-1-yl)phenyl]methanamine
• Synonyms: [3-(1H-Pyrrol-1-yl)phenyl]methylamine; 1-[3-(Aminomethyl)phenyl]-1H-pyrrole; 3-(1H-Pyrrol-1-yl)benzylamine

Database IDs

• CAS Number: 368869-95-8
• MDL Number: MFCD03086143
• PubChem SID: 162067845
• PubChem CID: 2776533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6733217
• LogD (pH = 7.4): -0.46892896
• Log P: 1.679
• Molar Refractivity: 64.2838 cm^3
• Polarizability: 21.761951 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C/1.5mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%