2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride

• ChemBase ID: 78861
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1(Cc2cc(c(c(c2)C)O)C)CCCC1.Cl
• Canonical SMILES: Cc1cc(CN2CCCC2)cc(c1O)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-7-12(8-11(2)13(10)15)9-14-5-3-4-6-14;/h7-8,15H,3-6,9H2,1-2H3;1H
• InChIKey: BMVORQMUWFUIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride
• IUPAC Traditional name: 2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride
• Synonyms: 2,6-Dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride

Database IDs

• CAS Number: 218796-04-4
• MDL Number: MFCD00208438
• PubChem SID: 162043624
• PubChem CID: 2774366

CALCULATED PROPERTIES

• Acid pKa: 10.2499695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22382651
• LogD (pH = 7.4): 1.2950625
• Log P: 2.7777958
• Molar Refractivity: 64.205 cm^3
• Polarizability: 24.480947 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant