2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium

C16H27N2O3+ — CID 20778759

IUPAC2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)c1ccc(N)cc1CCO
InChIInChI=1S/C16H26N2O3/c1-4-18(3,5-2)9-11-21-16(20)15-7-6-14(17)12-13(15)8-10-19/h6-7,12,19H,4-5,8-11H2,1-3H3,(H-,17,20)/p+1
InChIKeyYHSKUJXCAFEIJF-UHFFFAOYSA-O
MW295.40 g/mol
LogP1.45
Rot. Bonds8

About 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium

2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium (PubChem CID 20778759) has the molecular formula C16H27N2O3+ and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
PubChem CID20778759
Molecular FormulaC16H27N2O3+
Molecular Weight295.40 g/mol
Exact Mass295.20
IUPAC Name2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)c1ccc(N)cc1CCO
InChIInChI=1S/C16H26N2O3/c1-4-18(3,5-2)9-11-21-16(20)15-7-6-14(17)12-13(15)8-10-19/h6-7,12,19H,4-5,8-11H2,1-3H3,(H-,17,20)/p+1
InChIKeyYHSKUJXCAFEIJF-UHFFFAOYSA-O
XLogP1.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
CID 18466334
3,3-dihydroxypropyl 4-amino-2-ethylbenzoate
CID 24782618
ethenyl 4-amino-2-propylbenzoate
CID 54077984
butyl 4-amino-2-methylbenzoate
CID 45089758
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-(2,5-diaminophenoxy)ethyl-diethyl-methylazanium;chloride;hydrate
CID 70009436
methyl 4-amino-2-(3-methoxy-3-oxopropyl)benzoate
CID 134648398
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
2-propoxyethyl 4-amino-2-fluorobenzoate
CID 55231855
2-(2,5-diaminophenyl)ethanol
CID 160672831

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium?
The IUPAC name of 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium (CID 20778759) is 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium.
What is the SMILES notation for 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium?
The canonical SMILES for 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOC(=O)c1ccc(N)cc1CCO.
What is the InChIKey of 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium?
The InChIKey is YHSKUJXCAFEIJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O3/c1-4-18(3,5-2)9-11-21-16(20)15-7-6-14(17)12-13(15)8-10-19/h6-7,12,19H,4-5,8-11H2,1-3H3,(H-,17,20)/p+1.
What are the key properties of 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium?
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium has a molecular weight of 295.40 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium is sourced from PubChem (CID 20778759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).