3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C13H23ClN2O — CID 79174905

IUPAC3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(C(=O)C(C)(C)CCl)CC2
InChIInChI=1S/C13H23ClN2O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-9H2,1-3H3
InChIKeyGHJGWFHQSHWMSI-UHFFFAOYSA-N
MW258.79 g/mol
LogP1.95
Rot. Bonds2

About 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 79174905) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID79174905
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESCN1C2CCC1CN(C(=O)C(C)(C)CCl)CC2
InChIInChI=1S/C13H23ClN2O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-9H2,1-3H3
InChIKeyGHJGWFHQSHWMSI-UHFFFAOYSA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one with MolForge

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Related Compounds

1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 59172066
2-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 13973733
3-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 13973739
1-(1,3,4,5,7,8,9,9a-Octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 55246208
2-Methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79079810
1-(9-Methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 79080044
2,2-Dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
CID 79080270
2,2-Dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79080277
3-Chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
5-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-one
CID 79175000
4-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 79175256
2-Chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79175352

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 79174905) is 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is CN1C2CCC1CN(C(=O)C(C)(C)CCl)CC2.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is GHJGWFHQSHWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 258.79 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 79174905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).