2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-amine

• ChemBase ID: 306609
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: C1(c2c(C)cccc2)CN(CC1)CCN
• Canonical SMILES: NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C13H20N2/c1-11-4-2-3-5-13(11)12-6-8-15(10-12)9-7-14/h2-5,12H,6-10,14H2,1H3
• InChIKey: NJVXTICIQNKNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethanamine
• Synonyms: 2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethanamine

Database IDs

• CAS Number: 938458-85-6
• MDL Number: MFCD09055198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8428724
• LogD (pH = 7.4): -0.5555525
• Log P: 1.8111813
• Molar Refractivity: 65.0867 cm^3
• Polarizability: 25.439806 Å^3
• Polar Surface Area: 29.26 Å^2