4-(2,5-dimethyl-1H-pyrrol-1-yl)cyclohexan-1-amine

• ChemBase ID: 238378
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: n1(c(ccc1C)C)C1CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)n1c(C)ccc1C
• InChI: InChI=1S/C12H20N2/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-4,11-12H,5-8,13H2,1-2H3
• InChIKey: HLLAUVNEHBYVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)cyclohexan-1-amine
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)cyclohexan-1-amine
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD16807716
• PubChem SID: 164294288
• PubChem CID: 62587179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0463043
• LogD (pH = 7.4): -0.7595821
• Log P: 1.9815989
• Molar Refractivity: 60.3541 cm^3
• Polarizability: 23.349298 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%