2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride

C13H21ClN2O2 — CID 5795

IUPAC2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
InChIKeyHCBIBCJNVBAKAB-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.19
Rot. Bonds6

About 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride

2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride (PubChem CID 5795) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride
PubChem CID5795
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
InChIInChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
InChIKeyHCBIBCJNVBAKAB-UHFFFAOYSA-N
XLogP2.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride (CID 5795) is 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride?
The InChIKey is HCBIBCJNVBAKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride?
2-(diethylamino)ethyl 4-aminobenzoate;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 2.19, 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;hydrochloride is sourced from PubChem (CID 5795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).