2-chloroethyl-ethyl-methylazanium chloride

C5H13Cl2N — CID 20649

IUPAC2-chloroethyl-ethyl-methylazanium chloride
SMILESCC[NH+](C)CCCl.[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-3-7(2)5-4-6;/h3-5H2,1-2H3;1H
InChIKeyJNZADWSFSFZFLJ-UHFFFAOYSA-N
MW158.07 g/mol
LogP-3.24
Rot. Bonds3

About 2-chloroethyl-ethyl-methylazanium chloride

2-chloroethyl-ethyl-methylazanium chloride (PubChem CID 20649) has the molecular formula C5H13Cl2N and a molecular weight of 158.07 g/mol. Its IUPAC name is 2-chloroethyl-ethyl-methylazanium chloride.

Molecular Properties

Compound Name2-chloroethyl-ethyl-methylazanium chloride
PubChem CID20649
Molecular FormulaC5H13Cl2N
Molecular Weight158.07 g/mol
Exact Mass157.04
IUPAC Name2-chloroethyl-ethyl-methylazanium chloride
SMILESCC[NH+](C)CCCl.[Cl-]
InChIInChI=1S/C5H12ClN.ClH/c1-3-7(2)5-4-6;/h3-5H2,1-2H3;1H
InChIKeyJNZADWSFSFZFLJ-UHFFFAOYSA-N
XLogP-3.24
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-chloroethyl)amine hydrochloride
CID 522769
Bis(2-chloroethyl)amine
CID 9533
Nor-HN2
CID 13186
1-Propylamine, 2-chloro-N-(2-chloroethyl)-, hydrochloride
CID 3040665
(2-Chloroethyl)dimethylamine, chloride
CID 20717
(2-Chloroethyl)(ethyl)amine hydrochloride
CID 13014036
Ethanamine, 2-chloro-N-methyl-, hydrochloride (1:1)
CID 3028223
2-Chloro-N-(2-chloropropyl)propan-1-amine--hydrogen chloride (1/1)
CID 19176
Dipropylamine, N-(2-chloroethyl)-, hydrochloride
CID 20645
Ethanamine, 2-chloro-N-ethyl-, hydrochloride
CID 20647
2-Chloroethyl(methyl)azanium;chloride
CID 20651
Isopropylamine, N,N-bis(2-chloroethyl)-, hydrochloride
CID 32368

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-ethyl-methylazanium chloride?
The IUPAC name of 2-chloroethyl-ethyl-methylazanium chloride (CID 20649) is 2-chloroethyl-ethyl-methylazanium chloride.
What is the SMILES notation for 2-chloroethyl-ethyl-methylazanium chloride?
The canonical SMILES for 2-chloroethyl-ethyl-methylazanium chloride is CC[NH+](C)CCCl.[Cl-].
What is the InChIKey of 2-chloroethyl-ethyl-methylazanium chloride?
The InChIKey is JNZADWSFSFZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.ClH/c1-3-7(2)5-4-6;/h3-5H2,1-2H3;1H.
What are the key properties of 2-chloroethyl-ethyl-methylazanium chloride?
2-chloroethyl-ethyl-methylazanium chloride has a molecular weight of 158.07 g/mol, XLogP of -3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-ethyl-methylazanium chloride is sourced from PubChem (CID 20649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).