(1-amino-2-chloroethyl)-trimethylazanium

C5H14ClN2+ — CID 57066096

IUPAC(1-amino-2-chloroethyl)-trimethylazanium
SMILESC[N+](C)(C)C(N)CCl
InChIInChI=1S/C5H14ClN2/c1-8(2,3)5(7)4-6/h5H,4,7H2,1-3H3/q+1
InChIKeyZDXKXTBMHHSJFV-UHFFFAOYSA-N
MW137.63 g/mol
LogP0.22
Rot. Bonds2

About (1-amino-2-chloroethyl)-trimethylazanium

(1-amino-2-chloroethyl)-trimethylazanium (PubChem CID 57066096) has the molecular formula C5H14ClN2+ and a molecular weight of 137.63 g/mol. Its IUPAC name is (1-amino-2-chloroethyl)-trimethylazanium.

Molecular Properties

Compound Name(1-amino-2-chloroethyl)-trimethylazanium
PubChem CID57066096
Molecular FormulaC5H14ClN2+
Molecular Weight137.63 g/mol
Exact Mass137.08
IUPAC Name(1-amino-2-chloroethyl)-trimethylazanium
SMILESC[N+](C)(C)C(N)CCl
InChIInChI=1S/C5H14ClN2/c1-8(2,3)5(7)4-6/h5H,4,7H2,1-3H3/q+1
InChIKeyZDXKXTBMHHSJFV-UHFFFAOYSA-N
XLogP0.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.63
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-chloroethyl)-trimethylazanium?
The IUPAC name of (1-amino-2-chloroethyl)-trimethylazanium (CID 57066096) is (1-amino-2-chloroethyl)-trimethylazanium.
What is the SMILES notation for (1-amino-2-chloroethyl)-trimethylazanium?
The canonical SMILES for (1-amino-2-chloroethyl)-trimethylazanium is C[N+](C)(C)C(N)CCl.
What is the InChIKey of (1-amino-2-chloroethyl)-trimethylazanium?
The InChIKey is ZDXKXTBMHHSJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14ClN2/c1-8(2,3)5(7)4-6/h5H,4,7H2,1-3H3/q+1.
What are the key properties of (1-amino-2-chloroethyl)-trimethylazanium?
(1-amino-2-chloroethyl)-trimethylazanium has a molecular weight of 137.63 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-chloroethyl)-trimethylazanium is sourced from PubChem (CID 57066096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).