{2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrol-3-yl}methanamine

• ChemBase ID: 118023
• Molecular Formular: C16H22N2
• Molecular Mass: 242.35928
• Monoisotopic Mass: 242.17829871
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(cc1)C(C)C
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C16H22N2/c1-11(2)14-5-7-16(8-6-14)18-12(3)9-15(10-17)13(18)4/h5-9,11H,10,17H2,1-4H3
• InChIKey: OOHDSTGZDQYNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,5-dimethyl-1-[4-(propan-2-yl)phenyl]-1H-pyrrol-3-yl}methanamine
• IUPAC Traditional name: [1-(4-isopropylphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
• Synonyms: {[1-(4-isopropylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}amine

Database IDs

• MDL Number: MFCD16653343
• PubChem SID: 162089871
• PubChem CID: 45496711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4476797
• LogD (pH = 7.4): 0.7668518
• Log P: 2.902
• Molar Refractivity: 88.774 cm^3
• Polarizability: 30.744219 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.837

Product Information

• Purity: 95+%