[(2S)-1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 309956
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1(Cc2ccc(cc2)C)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C13H19NO/c1-11-4-6-12(7-5-11)9-14-8-2-3-13(14)10-15/h4-7,13,15H,2-3,8-10H2,1H3/t13-/m0/s1
• InChIKey: XSYGFTHHPAOYJI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]methanol
• Synonyms: [(2S)-1-(4-methylbenzyl)-2-pyrrolidinyl]methanol

Database IDs

• MDL Number: MFCD21364407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1314224
• LogD (pH = 7.4): 0.2781903
• Log P: 2.2035265
• Molar Refractivity: 63.1454 cm^3
• Polarizability: 24.575087 Å^3
• Polar Surface Area: 23.47 Å^2