N-[(1-methyl-1H-pyrrol-2-yl)methyl]cyclohexanamine

• ChemBase ID: 124821
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: n1(c(ccc1)CNC1CCCCC1)C
• Canonical SMILES: Cn1cccc1CNC1CCCCC1
• InChI: InChI=1S/C12H20N2/c1-14-9-5-8-12(14)10-13-11-6-3-2-4-7-11/h5,8-9,11,13H,2-4,6-7,10H2,1H3
• InChIKey: HRDRHDWQTTTYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrrol-2-yl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(1-methylpyrrol-2-yl)methyl]cyclohexanamine
• Synonyms: N-((1-methyl-1H-pyrrol-2-yl)methyl)cyclohexanamine

Database IDs

• PubChem SID: 162219174
• PubChem CID: 834371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.63277614
• LogD (pH = 7.4): 0.37770325
• Log P: 2.5544264
• Molar Refractivity: 59.8532 cm^3
• Polarizability: 23.507874 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true