3-amino-1-phenyl-2-(pyrrolidin-1-ylmethyl)propan-1-ol

• ChemBase ID: 256223
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: C(CN1CCCC1)(C(c1ccccc1)O)CN
• Canonical SMILES: NCC(C(c1ccccc1)O)CN1CCCC1
• InChI: InChI=1S/C14H22N2O/c15-10-13(11-16-8-4-5-9-16)14(17)12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11,15H2
• InChIKey: UZWVWBHOYQMCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenyl-2-(pyrrolidin-1-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-amino-1-phenyl-2-(pyrrolidin-1-ylmethyl)propan-1-ol
• Synonyms: 3-amino-1-phenyl-2-(pyrrolidin-1-ylmethyl)propan-1-ol

Database IDs

• MDL Number: MFCD10686808
• PubChem SID: 164312133
• PubChem CID: 43810623

CALCULATED PROPERTIES

• Acid pKa: 14.147501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.903994
• LogD (pH = 7.4): -2.4625902
• Log P: 0.94690716
• Molar Refractivity: 70.6114 cm^3
• Polarizability: 28.020187 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%