3-(2-methylpyrrolidine-1-carbonyl)naphthalen-2-amine

• ChemBase ID: 241974
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(C(=O)N2C(CCC2)C)c(cc2c(c1)cccc2)N
• Canonical SMILES: CC1CCCN1C(=O)c1cc2ccccc2cc1N
• InChI: InChI=1S/C16H18N2O/c1-11-5-4-8-18(11)16(19)14-9-12-6-2-3-7-13(12)10-15(14)17/h2-3,6-7,9-11H,4-5,8,17H2,1H3
• InChIKey: JCCJPHJVCBEHOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpyrrolidine-1-carbonyl)naphthalen-2-amine
• IUPAC Traditional name: 3-(2-methylpyrrolidine-1-carbonyl)naphthalen-2-amine
• Synonyms: 3-(2-methylpyrrolidine-1-carbonyl)naphthalen-2-amine

Database IDs

• MDL Number: MFCD13282612
• PubChem SID: 164297884
• PubChem CID: 61213144

CALCULATED PROPERTIES

• Acid pKa: 19.97816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.903648
• LogD (pH = 7.4): 2.904155
• Log P: 2.9041615
• Molar Refractivity: 78.0402 cm^3
• Polarizability: 30.317226 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%