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

• ChemBase ID: 118028
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: n1(c(cc(c1C)CN)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)cc(c1C)CN
• InChI: InChI=1S/C14H18N2O/c1-10-7-12(9-15)11(2)16(10)13-5-4-6-14(8-13)17-3/h4-8H,9,15H2,1-3H3
• InChIKey: QSFBBUOHGSPUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703065
• PubChem SID: 162098079
• PubChem CID: 20983278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8943648
• LogD (pH = 7.4): -0.679777
• Log P: 1.4553
• Molar Refractivity: 81.0464 cm^3
• Polarizability: 27.75751 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.687

Product Information

• Purity: 95+%