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

• ChemBase ID: 37491
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: c1cccc(c1)C(c1cccn1C)N.Cl
• Canonical SMILES: Cn1cccc1C(c1ccccc1)N.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-14-9-5-8-11(14)12(13)10-6-3-2-4-7-10;/h2-9,12H,13H2,1H3;1H
• InChIKey: ZUEQUYZCMHYCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrrol-2-yl)(phenyl)methanamine hydrochloride
• IUPAC Traditional name: (1-methylpyrrol-2-yl)(phenyl)methanamine hydrochloride
• Synonyms: [(1-Methyl-1H-pyrrol-2-yl)(phenyl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12028169
• PubChem SID: 161000798
• PubChem CID: 46736990

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6546906
• LogD (pH = 7.4): 0.89273965
• Log P: 2.1068158
• Molar Refractivity: 58.3472 cm^3
• Polarizability: 22.801064 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false