3-(2,3-diethylphenyl)pentan-3-ylazanium bromide

C15H26BrN — CID 23296859

IUPAC3-(2,3-diethylphenyl)pentan-3-ylazanium bromide
SMILESCCc1cccc(C([NH3+])(CC)CC)c1CC.[Br-]
InChIInChI=1S/C15H25N.BrH/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4;/h9-11H,5-8,16H2,1-4H3;1H
InChIKeyBYJSMJIQEARQMC-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.07
Rot. Bonds5

About 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide

3-(2,3-diethylphenyl)pentan-3-ylazanium bromide (PubChem CID 23296859) has the molecular formula C15H26BrN and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide.

Molecular Properties

Compound Name3-(2,3-diethylphenyl)pentan-3-ylazanium bromide
PubChem CID23296859
Molecular FormulaC15H26BrN
Molecular Weight300.28 g/mol
Exact Mass299.12
IUPAC Name3-(2,3-diethylphenyl)pentan-3-ylazanium bromide
SMILESCCc1cccc(C([NH3+])(CC)CC)c1CC.[Br-]
InChIInChI=1S/C15H25N.BrH/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4;/h9-11H,5-8,16H2,1-4H3;1H
InChIKeyBYJSMJIQEARQMC-UHFFFAOYSA-N
XLogP0.07
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide?
The IUPAC name of 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide (CID 23296859) is 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide.
What is the SMILES notation for 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide?
The canonical SMILES for 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide is CCc1cccc(C([NH3+])(CC)CC)c1CC.[Br-].
What is the InChIKey of 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide?
The InChIKey is BYJSMJIQEARQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N.BrH/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4;/h9-11H,5-8,16H2,1-4H3;1H.
What are the key properties of 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide?
3-(2,3-diethylphenyl)pentan-3-ylazanium bromide has a molecular weight of 300.28 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diethylphenyl)pentan-3-ylazanium bromide is sourced from PubChem (CID 23296859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).