[3-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 277950
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N1(c2cc(CN)ccc2)CC=CC1.Cl
• Canonical SMILES: NCc1cccc(c1)N1CC=CC1.Cl
• InChI: InChI=1S/C11H14N2.ClH/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13;/h1-5,8H,6-7,9,12H2;1H
• InChIKey: QMVZVHRYHVUQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(2,5-dihydropyrrol-1-yl)phenyl]methanamine hydrochloride
• Synonyms: [3-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD19982464
• PubChem SID: 164333860
• PubChem CID: 54594798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4349066
• LogD (pH = 7.4): -0.58249235
• Log P: 1.5627488
• Molar Refractivity: 57.3096 cm^3
• Polarizability: 21.266882 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%