2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate

C22H30ClN3O4 — CID 67420819

IUPAC2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1Cl.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19ClN2O2.C9H11NO2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;1-2-12-9(11)7-3-5-8(10)6-4-7/h5-6,9H,3-4,7-8,15H2,1-2H3;3-6H,2,10H2,1H3
InChIKeyOKMKBQIISLJJNU-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.87
Rot. Bonds8

About 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate

2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate (PubChem CID 67420819) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
PubChem CID67420819
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1Cl.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19ClN2O2.C9H11NO2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;1-2-12-9(11)7-3-5-8(10)6-4-7/h5-6,9H,3-4,7-8,15H2,1-2H3;3-6H,2,10H2,1H3
InChIKeyOKMKBQIISLJJNU-UHFFFAOYSA-N
XLogP3.87
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
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
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
ethyl 4-aminobenzoate
CID 2337
2-hydroxyethyl 4-amino-2-chlorobenzoate
CID 61322216
2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
CID 70631894
2-(diethylamino)ethyl 3,5-dimethylbenzoate;hydrochloride
CID 138399963

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate (CID 67420819) is 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate is CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate?
The InChIKey is OKMKBQIISLJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2.C9H11NO2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;1-2-12-9(11)7-3-5-8(10)6-4-7/h5-6,9H,3-4,7-8,15H2,1-2H3;3-6H,2,10H2,1H3.
What are the key properties of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate?
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate has a molecular weight of 435.95 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate is sourced from PubChem (CID 67420819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).