2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline

• ChemBase ID: 155071
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: CN1C2CC(CC1CC2)OC(c1c(cccc1)N)c1ccccc1
• Canonical SMILES: CN1C2CCC1CC(C2)OC(c1ccccc1N)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3
• InChIKey: KZFDKINRISJFCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline
• IUPAC Traditional name: 2-[({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}oxy)(phenyl)methyl]aniline
• Synonyms: 3-(2′-Aminobenzhydryloxy)tropane; ABT; Aminobenztropine

Database IDs

• MDL Number: MFCD00078565
• PubChem SID: 162249209; 24277819
• PubChem CID: 2143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04145775
• LogD (pH = 7.4): 1.2161106
• Log P: 3.3564746
• Molar Refractivity: 98.9408 cm^3
• Polarizability: 38.427223 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble; 0.1 M NaOH: insoluble; DMSO: soluble; methanol: soluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

Product Information

• Empirical Formula (Hill Notation): C21H26N2O

DETAILS

Sigma Aldrich - A138

Biochem/physiol Actions
High affinity muscarinic ligand that has been used for affinity purification of muscarinic cholinergic receptors.