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

• ChemBase ID: 118033
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: n1(c(cc(c1C)CN)C)c1c2c(ccc1)cccc2
• Canonical SMILES: NCc1cc(n(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C17H18N2/c1-12-10-15(11-18)13(2)19(12)17-9-5-7-14-6-3-4-8-16(14)17/h3-10H,11,18H2,1-2H3
• InChIKey: CVXCMKOOHWYMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653350
• PubChem SID: 162099201
• PubChem CID: 45496718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6393755
• LogD (pH = 7.4): 0.5755497
• Log P: 2.7102
• Molar Refractivity: 91.0334 cm^3
• Polarizability: 32.921833 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.914

Product Information

• Purity: 95+%