(4-ethoxy-4-oxobutyl)azanium chloride

C6H14ClNO2 — CID 23364

IUPAC(4-ethoxy-4-oxobutyl)azanium chloride
SMILESCCOC(=O)CCC[NH3+].[Cl-]
InChIInChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
InChIKeyCXVQSUBJMYZELD-UHFFFAOYSA-N
MW167.64 g/mol
LogP-3.42
Rot. Bonds4

About (4-ethoxy-4-oxobutyl)azanium chloride

(4-ethoxy-4-oxobutyl)azanium chloride (PubChem CID 23364) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl)azanium chloride.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl)azanium chloride
PubChem CID23364
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name(4-ethoxy-4-oxobutyl)azanium chloride
SMILESCCOC(=O)CCC[NH3+].[Cl-]
InChIInChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
InChIKeyCXVQSUBJMYZELD-UHFFFAOYSA-N
XLogP-3.42
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 4-aminobutanoate
CID 18614
gamma-Aminobutyric acid ethyl ester
CID 23365
4-Methoxy-4-oxobutan-1-aminium chloride
CID 25623
4-Aminobutyrate ethyl hydrochloride
CID 12649661
4-Aminobutyric acid methyl ester hydrochloride
CID 2756383
Propan-2-yl 4-aminobutanoate hydrochloride
CID 12381211
Methyl 4-(methylamino)butanoate hydrochloride
CID 21932544
Butyl 4-aminobutanoate
CID 14697327
Methyl 4-amino-2-methylbutanoate hydrochloride
CID 14435432
Methyl 4-amino-3-methylbutanoate hydrochloride
CID 87219478
methyl (3R)-4-amino-3-methylbutanoate hydrochloride
CID 142695629
Ethyl 4-aminopentanoate hydrochloride
CID 14220288

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutyl)azanium chloride?
The IUPAC name of (4-ethoxy-4-oxobutyl)azanium chloride (CID 23364) is (4-ethoxy-4-oxobutyl)azanium chloride.
What is the SMILES notation for (4-ethoxy-4-oxobutyl)azanium chloride?
The canonical SMILES for (4-ethoxy-4-oxobutyl)azanium chloride is CCOC(=O)CCC[NH3+].[Cl-].
What is the InChIKey of (4-ethoxy-4-oxobutyl)azanium chloride?
The InChIKey is CXVQSUBJMYZELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H.
What are the key properties of (4-ethoxy-4-oxobutyl)azanium chloride?
(4-ethoxy-4-oxobutyl)azanium chloride has a molecular weight of 167.64 g/mol, XLogP of -3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl)azanium chloride is sourced from PubChem (CID 23364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).