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

• ChemBase ID: 238330
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: [nH]1c(cc(c1)Cl)CNC
• Canonical SMILES: CNCc1cc(c[nH]1)Cl
• InChI: InChI=1S/C6H9ClN2/c1-8-4-6-2-5(7)3-9-6/h2-3,8-9H,4H2,1H3
• InChIKey: YAKGHXAOCKQIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378601
• PubChem SID: 164294240
• PubChem CID: 71756149

CALCULATED PROPERTIES

• Acid pKa: 15.508876
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.9015284
• LogD (pH = 7.4): -0.42849115
• Log P: 1.1355245
• Molar Refractivity: 38.7471 cm^3
• Polarizability: 15.119283 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Product Information

• Purity: 95%