4-(3-methylpyrrolidin-1-yl)aniline

• ChemBase ID: 271020
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2ccc(N)cc2)CC(CC1)C
• Canonical SMILES: CC1CCN(C1)c1ccc(cc1)N
• InChI: InChI=1S/C11H16N2/c1-9-6-7-13(8-9)11-4-2-10(12)3-5-11/h2-5,9H,6-8,12H2,1H3
• InChIKey: PPKZUTYFHNQGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylpyrrolidin-1-yl)aniline
• IUPAC Traditional name: 4-(3-methylpyrrolidin-1-yl)aniline
• Synonyms: 4-(3-methylpyrrolidin-1-yl)aniline

Database IDs

• MDL Number: MFCD14600961
• PubChem SID: 164326930
• PubChem CID: 50987794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53713787
• LogD (pH = 7.4): 1.8811642
• Log P: 2.023134
• Molar Refractivity: 57.1996 cm^3
• Polarizability: 21.103344 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%