2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride

C13H20Cl2N2O2 — CID 19727

IUPAC2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl.[Cl-]
InChIInChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H
InChIKeySZKQYDBPUCZLRX-UHFFFAOYSA-N
MW307.22 g/mol
LogP-1.99
Rot. Bonds6

About 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride

2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride (PubChem CID 19727) has the molecular formula C13H20Cl2N2O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride.

Molecular Properties

Compound Name2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride
PubChem CID19727
Molecular FormulaC13H20Cl2N2O2
Molecular Weight307.22 g/mol
Exact Mass306.09
IUPAC Name2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride
SMILESCC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl.[Cl-]
InChIInChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H
InChIKeySZKQYDBPUCZLRX-UHFFFAOYSA-N
XLogP-1.99
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Procaine
CID 4914
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Tetracaine Hydrochloride
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Chloroprocaine Hydrochloride
CID 441348
Leucinocaine
CID 68648
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
CID 4651
Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester
CID 24782
Butethamine
CID 11117
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CID 11116

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride?
The IUPAC name of 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride (CID 19727) is 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride.
What is the SMILES notation for 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride?
The canonical SMILES for 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride is CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl.[Cl-].
What is the InChIKey of 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride?
The InChIKey is SZKQYDBPUCZLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H.
What are the key properties of 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride?
2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride has a molecular weight of 307.22 g/mol, XLogP of -1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chlorobenzoyl)oxyethyl-diethylazanium chloride is sourced from PubChem (CID 19727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).