[3-methyl-4-(pyrrolidin-1-yl)phenyl]methanamine

• ChemBase ID: 308699
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCCC2)c(cc(cc1)CN)C
• Canonical SMILES: NCc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C12H18N2/c1-10-8-11(9-13)4-5-12(10)14-6-2-3-7-14/h4-5,8H,2-3,6-7,9,13H2,1H3
• InChIKey: LZKRCIGHVSNNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-4-(pyrrolidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-methyl-4-(pyrrolidin-1-yl)phenyl]methanamine
• Synonyms: 1-[3-methyl-4-(1-pyrrolidinyl)phenyl]methanamine

Database IDs

• CAS Number: 1184165-51-2
• MDL Number: MFCD12198468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9768315
• LogD (pH = 7.4): -0.0737862
• Log P: 2.126277
• Molar Refractivity: 61.5422 cm^3
• Polarizability: 23.266468 Å^3
• Polar Surface Area: 29.26 Å^2