2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate

C13H20BF4N2O2- — CID 138319577

IUPAC2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H20N2O2.BF4/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;2-1(3,4)5/h5-8H,3-4,9-10,14H2,1-2H3;/q;-1
InChIKeyRWXNVFPCMSQELC-UHFFFAOYSA-N
MW323.12 g/mol
LogP3.07
Rot. Bonds6

About 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate

2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate (PubChem CID 138319577) has the molecular formula C13H20BF4N2O2- and a molecular weight of 323.12 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
PubChem CID138319577
Molecular FormulaC13H20BF4N2O2-
Molecular Weight323.12 g/mol
Exact Mass323.16
IUPAC Name2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.F[B-](F)(F)F
InChIInChI=1S/C13H20N2O2.BF4/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;2-1(3,4)5/h5-8H,3-4,9-10,14H2,1-2H3;/q;-1
InChIKeyRWXNVFPCMSQELC-UHFFFAOYSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
CID 70631894
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate?
The IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate (CID 138319577) is 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate?
The canonical SMILES for 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate is CCN(CC)CCOC(=O)c1ccc(N)cc1.F[B-](F)(F)F.
What is the InChIKey of 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate?
The InChIKey is RWXNVFPCMSQELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.BF4/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;2-1(3,4)5/h5-8H,3-4,9-10,14H2,1-2H3;/q;-1.
What are the key properties of 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate?
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate has a molecular weight of 323.12 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate is sourced from PubChem (CID 138319577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).