{1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}methanamine

• ChemBase ID: 118041
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1(c(c(cc1C)CN)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(C)cc(c1C)CN
• InChI: InChI=1S/C15H20N2O/c1-11-7-14(9-16)12(2)17(11)10-13-5-4-6-15(8-13)18-3/h4-8H,9-10,16H2,1-3H3
• InChIKey: MHYHLBSDJNYKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653358
• PubChem SID: 162090040
• PubChem CID: 45496726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6278708
• LogD (pH = 7.4): 0.23678127
• Log P: 2.368499
• Molar Refractivity: 75.5621 cm^3
• Polarizability: 28.817755 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.821

Product Information

• Purity: 95+%