3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone

C16H22N2O — CID 81483355

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3)c(C)c1
InChIInChI=1S/C16H22N2O/c1-11-3-6-15(12(2)9-11)16(19)18-8-7-13-4-5-14(10-18)17-13/h3,6,9,13-14,17H,4-5,7-8,10H2,1-2H3
InChIKeyMRVNMFLEVXFYIZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.27
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone (PubChem CID 81483355) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
PubChem CID81483355
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3CCC(C2)N3)c(C)c1
InChIInChI=1S/C16H22N2O/c1-11-3-6-15(12(2)9-11)16(19)18-8-7-13-4-5-14(10-18)17-13/h3,6,9,13-14,17H,4-5,7-8,10H2,1-2H3
InChIKeyMRVNMFLEVXFYIZ-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 99596896
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 119635898
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
(2,4-dimethylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535810
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone (CID 81483355) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)N2CCC3CCC(C2)N3)c(C)c1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone?
The InChIKey is MRVNMFLEVXFYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-3-6-15(12(2)9-11)16(19)18-8-7-13-4-5-14(10-18)17-13/h3,6,9,13-14,17H,4-5,7-8,10H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone has a molecular weight of 258.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 81483355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).