(1-phenyl-1H-pyrrol-2-yl)methanamine

• ChemBase ID: 120775
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c(ccc1)CN)c1ccccc1
• Canonical SMILES: NCc1cccn1c1ccccc1
• InChI: InChI=1S/C11H12N2/c12-9-11-7-4-8-13(11)10-5-2-1-3-6-10/h1-8H,9,12H2
• InChIKey: MXKBEQMGQHQYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenyl-1H-pyrrol-2-yl)methanamine
• IUPAC Traditional name: (1-phenylpyrrol-2-yl)methanamine
• Synonyms: (1-phenyl-1H-pyrrol-2-yl)methanamine

Database IDs

• PubChem SID: 162215128
• PubChem CID: 3761498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7181104
• LogD (pH = 7.4): -0.1420058
• Log P: 1.4432
• Molar Refractivity: 64.1613 cm^3
• Polarizability: 21.762333 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true