N-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]cyclopentanamine

• ChemBase ID: 120851
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: n1(c(c(cc1C)CNC1CCCC1)C)C
• Canonical SMILES: Cn1c(C)cc(c1C)CNC1CCCC1
• InChI: InChI=1S/C13H22N2/c1-10-8-12(11(2)15(10)3)9-14-13-6-4-5-7-13/h8,13-14H,4-7,9H2,1-3H3
• InChIKey: MMTVXUTXOKHKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2,5-trimethyl-1H-pyrrol-3-yl)methyl]cyclopentanamine
• IUPAC Traditional name: N-[(1,2,5-trimethylpyrrol-3-yl)methyl]cyclopentanamine
• Synonyms: N-((1,2,5-trimethyl-1H-pyrrol-3-yl)methyl)cyclopentanamine

Database IDs

• PubChem SID: 162215204
• PubChem CID: 50850539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.63303494
• LogD (pH = 7.4): 0.022463098
• Log P: 2.5889792
• Molar Refractivity: 65.6741 cm^3
• Polarizability: 25.19146 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true