(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C16H21ClN3O+ — CID 8683082

IUPAC(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C16H20ClN3O/c1-3-18-15(21)11-20(4-2)10-13-9-12-7-5-6-8-14(12)19-16(13)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,21)/p+1
InChIKeyQAATURUZBGFASJ-UHFFFAOYSA-O
MW306.82 g/mol
LogP1.43
Rot. Bonds6

About (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8683082) has the molecular formula C16H21ClN3O+ and a molecular weight of 306.82 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
PubChem CID8683082
Molecular FormulaC16H21ClN3O+
Molecular Weight306.82 g/mol
Exact Mass306.14
IUPAC Name(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
SMILESCCNC(=O)C[NH+](CC)Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C16H20ClN3O/c1-3-18-15(21)11-20(4-2)10-13-9-12-7-5-6-8-14(12)19-16(13)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,21)/p+1
InChIKeyQAATURUZBGFASJ-UHFFFAOYSA-O
XLogP1.43
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The IUPAC name of (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8683082) is (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)Cc1cc2ccccc2nc1Cl.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
The InChIKey is QAATURUZBGFASJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20ClN3O/c1-3-18-15(21)11-20(4-2)10-13-9-12-7-5-6-8-14(12)19-16(13)17/h5-9H,3-4,10-11H2,1-2H3,(H,18,21)/p+1.
What are the key properties of (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?
(2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 306.82 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8683082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).