[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 116546
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2cc(c(cc2)C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H20N2/c1-10-3-4-13(7-11(10)2)15-6-5-12(8-14)9-15/h3-4,7,12H,5-6,8-9,14H2,1-2H3
• InChIKey: NKSNHGAXYRKHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(3,4-Dimethylphenyl)-3-pyrrolidinyl]methanamine

Database IDs

• MDL Number: MFCD09947643
• PubChem SID: 162101690
• PubChem CID: 24275291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7665838
• LogD (pH = 7.4): 0.03970132
• Log P: 2.376899
• Molar Refractivity: 66.069 cm^3
• Polarizability: 25.036533 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.913

Product Information

• Purity: 95+%