(1,5-dimethyl-1H-pyrrol-2-yl)methanamine hydrochloride

• ChemBase ID: 263065
• Molecular Formular: C7H13ClN2
• Molecular Mass: 160.64452
• Monoisotopic Mass: 160.07672611
• SMILES: n1(c(ccc1C)CN)C.Cl
• Canonical SMILES: Cn1c(CN)ccc1C.Cl
• InChI: InChI=1S/C7H12N2.ClH/c1-6-3-4-7(5-8)9(6)2;/h3-4H,5,8H2,1-2H3;1H
• InChIKey: WKQBCJINNOJFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,5-dimethyl-1H-pyrrol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (1,5-dimethylpyrrol-2-yl)methanamine hydrochloride
• Synonyms: (1,5-dimethyl-1H-pyrrol-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD13195956
• PubChem SID: 164318975
• PubChem CID: 45767096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4003067
• LogD (pH = 7.4): -1.1384618
• Log P: 0.52213687
• Molar Refractivity: 39.2141 cm^3
• Polarizability: 14.935197 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%