[(4-chloro-1-methyl-1H-pyrrol-2-yl)methyl](methyl)amine

• ChemBase ID: 237083
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(cc(c1)Cl)CNC)C
• Canonical SMILES: Cn1cc(cc1CNC)Cl
• InChI: InChI=1S/C7H11ClN2/c1-9-4-7-3-6(8)5-10(7)2/h3,5,9H,4H2,1-2H3
• InChIKey: HCMHYFKFSCWPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-1-methyl-1H-pyrrol-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chloro-1-methylpyrrol-2-yl)methyl](methyl)amine
• Synonyms: [(4-chloro-1-methyl-1H-pyrrol-2-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD22369885
• PubChem SID: 164292993
• PubChem CID: 71755855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6765143
• LogD (pH = 7.4): -0.20143382
• Log P: 1.3592006
• Molar Refractivity: 43.6438 cm^3
• Polarizability: 16.877844 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%