[1-(propan-2-yl)-1H-pyrrol-2-yl]methanamine

• ChemBase ID: 120942
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: n1(c(ccc1)CN)C(C)C
• Canonical SMILES: NCc1cccn1C(C)C
• InChI: InChI=1S/C8H14N2/c1-7(2)10-5-3-4-8(10)6-9/h3-5,7H,6,9H2,1-2H3
• InChIKey: DUUXTQGJYIDPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-pyrrol-2-yl]methanamine
• IUPAC Traditional name: (1-isopropylpyrrol-2-yl)methanamine
• Synonyms: (1-isopropyl-1H-pyrrol-2-yl)methanamine

Database IDs

• PubChem SID: 162215295
• PubChem CID: 50850574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.815962
• LogD (pH = 7.4): -0.5224531
• Log P: 1.0959586
• Molar Refractivity: 43.2318 cm^3
• Polarizability: 16.86158 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true