[4-(aminomethyl)-1,2-dimethyl-5-phenylpyrrolidin-2-yl]methanol

• ChemBase ID: 44438
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(C(CC(C1c1ccccc1)CN)(CO)C)C
• Canonical SMILES: NCC1CC(N(C1c1ccccc1)C)(C)CO
• InChI: InChI=1S/C14H22N2O/c1-14(10-17)8-12(9-15)13(16(14)2)11-6-4-3-5-7-11/h3-7,12-13,17H,8-10,15H2,1-2H3
• InChIKey: KPPJHGVBDBRRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)-1,2-dimethyl-5-phenylpyrrolidin-2-yl]methanol
• IUPAC Traditional name: [4-(aminomethyl)-1,2-dimethyl-5-phenylpyrrolidin-2-yl]methanol
• Synonyms: [4-(Aminomethyl)-1,2-dimethyl-5-phenyl-2-pyrrolidinyl]methanol

Database IDs

• MDL Number: MFCD09027170
• PubChem SID: 162049201
• PubChem CID: 18526256

CALCULATED PROPERTIES

• Acid pKa: 14.778113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.1869736
• LogD (pH = 7.4): -3.0453067
• Log P: 0.893418
• Molar Refractivity: 70.3716 cm^3
• Polarizability: 28.021967 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%