2-chloroethyl(2-methylbutyl)azanium chloride

C7H17Cl2N — CID 18316300

IUPAC2-chloroethyl(2-methylbutyl)azanium chloride
SMILESCCC(C)C[NH2+]CCCl.[Cl-]
InChIInChI=1S/C7H16ClN.ClH/c1-3-7(2)6-9-5-4-8;/h7,9H,3-6H2,1-2H3;1H
InChIKeyLICXCLKQMMKQBL-UHFFFAOYSA-N
MW186.13 g/mol
LogP-2.16
Rot. Bonds5

About 2-chloroethyl(2-methylbutyl)azanium chloride

2-chloroethyl(2-methylbutyl)azanium chloride (PubChem CID 18316300) has the molecular formula C7H17Cl2N and a molecular weight of 186.13 g/mol. Its IUPAC name is 2-chloroethyl(2-methylbutyl)azanium chloride.

Molecular Properties

Compound Name2-chloroethyl(2-methylbutyl)azanium chloride
PubChem CID18316300
Molecular FormulaC7H17Cl2N
Molecular Weight186.13 g/mol
Exact Mass185.07
IUPAC Name2-chloroethyl(2-methylbutyl)azanium chloride
SMILESCCC(C)C[NH2+]CCCl.[Cl-]
InChIInChI=1S/C7H16ClN.ClH/c1-3-7(2)6-9-5-4-8;/h7,9H,3-6H2,1-2H3;1H
InChIKeyLICXCLKQMMKQBL-UHFFFAOYSA-N
XLogP-2.16
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

trimethyl-[7-(2-methylbutylazaniumyl)heptyl]azanium
CID 176865723
ethyl-[(2S)-3-[3-[[(2S)-3-(ethylazaniumyl)-2-hydroxypropyl]azaniumyl]propylazaniumyl]-2-hydroxypropyl]azanium tetrachloride
CID 10693501
(2-hydroxy-3-prop-2-enoxypropyl)-(2-methylbutyl)azanium
CID 20730092
ethane;3-methylpentane
CID 91147782
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
methane;3-methylpentane
CID 157218592
2-hydroxypropyl(propyl)azanium hydroxide
CID 158908409
diphosphonomethyl(2-methylbutyl)azanium
CID 5276523
6-[[14-(azaniumylmethyl)-6-[(decylazaniumyl)methyl]-10-[[[2-hydroxy-3-(2-methylbutylazaniumyl)propyl]azaniumyl]methyl]-2-methylhexadecyl]azaniumyl]hexyl-trimethylazanium chloride
CID 58757951
2-methylbutan-1-ol;zirconium
CID 152608404

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(2-methylbutyl)azanium chloride?
The IUPAC name of 2-chloroethyl(2-methylbutyl)azanium chloride (CID 18316300) is 2-chloroethyl(2-methylbutyl)azanium chloride.
What is the SMILES notation for 2-chloroethyl(2-methylbutyl)azanium chloride?
The canonical SMILES for 2-chloroethyl(2-methylbutyl)azanium chloride is CCC(C)C[NH2+]CCCl.[Cl-].
What is the InChIKey of 2-chloroethyl(2-methylbutyl)azanium chloride?
The InChIKey is LICXCLKQMMKQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClN.ClH/c1-3-7(2)6-9-5-4-8;/h7,9H,3-6H2,1-2H3;1H.
What are the key properties of 2-chloroethyl(2-methylbutyl)azanium chloride?
2-chloroethyl(2-methylbutyl)azanium chloride has a molecular weight of 186.13 g/mol, XLogP of -2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(2-methylbutyl)azanium chloride is sourced from PubChem (CID 18316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).