1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride

C15H19ClNO- — CID 53312619

IUPAC1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
SMILESCc1ccc(C(=O)C2CN3CCC2CC3)cc1.[Cl-]
InChIInChI=1S/C15H19NO.ClH/c1-11-2-4-13(5-3-11)15(17)14-10-16-8-6-12(14)7-9-16;/h2-5,12,14H,6-10H2,1H3;1H/p-1
InChIKeyDIVNQZHIGXQRFK-UHFFFAOYSA-M
MW264.78 g/mol
LogP-0.48
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride

1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride (PubChem CID 53312619) has the molecular formula C15H19ClNO- and a molecular weight of 264.78 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
PubChem CID53312619
Molecular FormulaC15H19ClNO-
Molecular Weight264.78 g/mol
Exact Mass264.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
SMILESCc1ccc(C(=O)C2CN3CCC2CC3)cc1.[Cl-]
InChIInChI=1S/C15H19NO.ClH/c1-11-2-4-13(5-3-11)15(17)14-10-16-8-6-12(14)7-9-16;/h2-5,12,14H,6-10H2,1H3;1H/p-1
InChIKeyDIVNQZHIGXQRFK-UHFFFAOYSA-M
XLogP-0.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
CID 99934532
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
[(1S,2R)-2-(2,5-dimethylphenyl)cyclopentyl]-(4-methylphenyl)methanone
CID 59816194
cyclopenta-2,4-dien-1-yl-(4-methylphenyl)methanone
CID 15327731
(4-bromophenyl)-[2-(4-methylphenyl)cyclopropyl]methanone
CID 73098803
(4-methylphenyl)-(oxetan-2-yl)methanone
CID 144956572
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
CID 67607085
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride (CID 53312619) is 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride is Cc1ccc(C(=O)C2CN3CCC2CC3)cc1.[Cl-].
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride?
The InChIKey is DIVNQZHIGXQRFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO.ClH/c1-11-2-4-13(5-3-11)15(17)14-10-16-8-6-12(14)7-9-16;/h2-5,12,14H,6-10H2,1H3;1H/p-1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride?
1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride has a molecular weight of 264.78 g/mol, XLogP of -0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride is sourced from PubChem (CID 53312619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).