butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride

C15H28ClN — CID 169426198

IUPACbutan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
SMILESCCC(C)c1ccccc1.CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H14.C5H14N.ClH/c1-3-9(2)10-7-5-4-6-8-10;1-5-6(2,3)4;/h4-9H,3H2,1-2H3;5H2,1-4H3;1H/q;+1;/p-1
InChIKeyHPEAWGAKUAHRLD-UHFFFAOYSA-M
MW257.85 g/mol
LogP0.92
Rot. Bonds3

About butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride

butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride (PubChem CID 169426198) has the molecular formula C15H28ClN and a molecular weight of 257.85 g/mol. Its IUPAC name is butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Namebutan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
PubChem CID169426198
Molecular FormulaC15H28ClN
Molecular Weight257.85 g/mol
Exact Mass257.19
IUPAC Namebutan-2-ylbenzene;ethyl(trimethyl)azanium;chloride
SMILESCCC(C)c1ccccc1.CC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H14.C5H14N.ClH/c1-3-9(2)10-7-5-4-6-8-10;1-5-6(2,3)4;/h4-9H,3H2,1-2H3;5H2,1-4H3;1H/q;+1;/p-1
InChIKeyHPEAWGAKUAHRLD-UHFFFAOYSA-M
XLogP0.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.85
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[(2R)-2-phenylpropyl]azanium
CID 1425543
butan-2-ylbenzene;4-butan-2-ylbenzoic acid;tetraethylazanium;chloride
CID 169424823
butan-2-ylbenzene;(4-butan-2-ylphenyl)-trimethylsilane
CID 161102550
1-(4-butan-2-ylphenyl)-N-methyl-1-phenylmethanamine
CID 43483039
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
azidoethane;butan-2-ylbenzene
CID 161488287
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
pentan-2-ylbenzene
CID 17627
(4-butan-2-ylphenyl)-trimethylazanium;methane
CID 158922564
4-[(2R)-butan-2-yl]-N-[(R)-phenyl(pyridin-2-yl)methyl]benzenesulfonamide
CID 25357202

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride?
The IUPAC name of butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride (CID 169426198) is butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride.
What is the SMILES notation for butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride?
The canonical SMILES for butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride is CCC(C)c1ccccc1.CC[N+](C)(C)C.[Cl-].
What is the InChIKey of butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride?
The InChIKey is HPEAWGAKUAHRLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14.C5H14N.ClH/c1-3-9(2)10-7-5-4-6-8-10;1-5-6(2,3)4;/h4-9H,3H2,1-2H3;5H2,1-4H3;1H/q;+1;/p-1.
What are the key properties of butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride?
butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride has a molecular weight of 257.85 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;ethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 169426198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).