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

• ChemBase ID: 124822
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: n1(c(ccc1)CNC1CCCC1)C
• Canonical SMILES: Cn1cccc1CNC1CCCC1
• InChI: InChI=1S/C11H18N2/c1-13-8-4-7-11(13)9-12-10-5-2-3-6-10/h4,7-8,10,12H,2-3,5-6,9H2,1H3
• InChIKey: XMXUOSCHRJKXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219175
• PubChem CID: 834380

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0672681
• LogD (pH = 7.4): 0.0048758434
• Log P: 2.1098578
• Molar Refractivity: 55.2522 cm^3
• Polarizability: 21.661625 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true