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

C13H19ClN2O2 — CID 8612

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IUPAC2-(diethylamino)ethyl 4-amino-2-chlorobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyVDANGULDQQJODZ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.42
Rot. Bonds6

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

2-(diethylamino)ethyl 4-amino-2-chlorobenzoate (PubChem CID 8612) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-2-chlorobenzoate
PubChem CID8612
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-(diethylamino)ethyl 4-amino-2-chlorobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyVDANGULDQQJODZ-UHFFFAOYSA-N
XLogP2.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Procaine
CID 4914
Tetracaine
CID 5411
Procaine Hydrochloride
CID 5795
Butacaine
CID 2480
Tetracaine Hydrochloride
CID 8695
Chloroprocaine Hydrochloride
CID 441348
Dimethocaine
CID 7177
Leucinocaine
CID 68648
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
Benzoic acid, 4-amino-, 2-(dimethylamino)ethyl ester
CID 24782
Butethamine
CID 11117
Dimethocaine hydrochloride
CID 120286

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate (CID 8612) is 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate is CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate?
The InChIKey is VDANGULDQQJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate?
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate has a molecular weight of 270.76 g/mol, XLogP of 2.42, 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-amino-2-chlorobenzoate is sourced from PubChem (CID 8612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).