2-chloroethyl(methyl)azanium chloride

C3H9Cl2N — CID 20651

IUPAC2-chloroethyl(methyl)azanium chloride
SMILESC[NH2+]CCCl.[Cl-]
InChIInChI=1S/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H
InChIKeyFGSHJLJPYBUBHO-UHFFFAOYSA-N
MW130.02 g/mol
LogP-3.58
Rot. Bonds2

About 2-chloroethyl(methyl)azanium chloride

2-chloroethyl(methyl)azanium chloride (PubChem CID 20651) has the molecular formula C3H9Cl2N and a molecular weight of 130.02 g/mol. Its IUPAC name is 2-chloroethyl(methyl)azanium chloride.

Molecular Properties

Compound Name2-chloroethyl(methyl)azanium chloride
PubChem CID20651
Molecular FormulaC3H9Cl2N
Molecular Weight130.02 g/mol
Exact Mass129.01
IUPAC Name2-chloroethyl(methyl)azanium chloride
SMILESC[NH2+]CCCl.[Cl-]
InChIInChI=1S/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H
InChIKeyFGSHJLJPYBUBHO-UHFFFAOYSA-N
XLogP-3.58
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.02
LogP ≤ 5-3.58
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
Methyl-ethyl-beta-chloroethylamine hydrochloride
CID 20649
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
Ethanamine, 2-chloro-N-ethyl-, hydrochloride
CID 20647
1-Propanamine, N-(2-chloroethyl)-, hydrochloride
CID 3045064
Ethanamine, 2,2-dichloro-N-methyl-
CID 177755

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(methyl)azanium chloride?
The IUPAC name of 2-chloroethyl(methyl)azanium chloride (CID 20651) is 2-chloroethyl(methyl)azanium chloride.
What is the SMILES notation for 2-chloroethyl(methyl)azanium chloride?
The canonical SMILES for 2-chloroethyl(methyl)azanium chloride is C[NH2+]CCCl.[Cl-].
What is the InChIKey of 2-chloroethyl(methyl)azanium chloride?
The InChIKey is FGSHJLJPYBUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8ClN.ClH/c1-5-3-2-4;/h5H,2-3H2,1H3;1H.
What are the key properties of 2-chloroethyl(methyl)azanium chloride?
2-chloroethyl(methyl)azanium chloride has a molecular weight of 130.02 g/mol, XLogP of -3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(methyl)azanium chloride is sourced from PubChem (CID 20651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).