[1-(3-methylphenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 307960
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2cc(ccc2)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1cccc(c1)C
• InChI: InChI=1S/C12H18N2/c1-10-3-2-4-12(7-10)14-6-5-11(8-13)9-14/h2-4,7,11H,5-6,8-9,13H2,1H3
• InChIKey: AFCJJROHYQBMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-methylphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3-methylphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: 1-[1-(3-methylphenyl)-3-pyrrolidinyl]methanamine

Database IDs

• CAS Number: 1017474-51-9
• MDL Number: MFCD09942323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2038212
• LogD (pH = 7.4): -0.4725303
• Log P: 1.8634777
• Molar Refractivity: 61.0278 cm^3
• Polarizability: 23.271385 Å^3
• Polar Surface Area: 29.26 Å^2