3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C12H23BrN2 — CID 79175266

IUPAC3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(CCCCBr)CC2
InChIInChI=1S/C12H23BrN2/c1-14-11-4-5-12(14)10-15(9-6-11)8-3-2-7-13/h11-12H,2-10H2,1H3
InChIKeyKQKUCFOTNITJCT-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.33
Rot. Bonds4

About 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79175266) has the molecular formula C12H23BrN2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79175266
Molecular FormulaC12H23BrN2
Molecular Weight275.23 g/mol
Exact Mass274.10
IUPAC Name3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(CCCCBr)CC2
InChIInChI=1S/C12H23BrN2/c1-14-11-4-5-12(14)10-15(9-6-11)8-3-2-7-13/h11-12H,2-10H2,1H3
InChIKeyKQKUCFOTNITJCT-UHFFFAOYSA-N
XLogP2.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-1-amine
CID 79171030
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-2-amine
CID 79175495
N-ethyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 79174779
6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-propylhexan-1-amine
CID 79170128
1-amino-2-methyl-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pentan-2-ol
CID 79171055
(1R,5S)-8-methyl-3-pentyl-3,8-diazabicyclo[3.2.1]octane
CID 156795020
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-1-ol
CID 79170911
1-(9-bromononyl)pyrrolidin-3-ol
CID 105343751
3-heptyl-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 165145974
3-(aminomethyl)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexan-3-ol
CID 106811396
2-methyl-2-(methylamino)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanamide
CID 79163911
methyl 2-amino-2-methyl-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)hexanoate
CID 79163888

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79175266) is 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(CCCCBr)CC2.
What is the InChIKey of 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KQKUCFOTNITJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2/c1-14-11-4-5-12(14)10-15(9-6-11)8-3-2-7-13/h11-12H,2-10H2,1H3.
What are the key properties of 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 275.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79175266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).