[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate

C13H17ClN2O3 — CID 61320883

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(15)5-11(10)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyLFULCEJWNAFURO-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.85
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate (PubChem CID 61320883) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
PubChem CID61320883
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(15)5-11(10)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyLFULCEJWNAFURO-UHFFFAOYSA-N
XLogP1.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321624
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61236477
2-(propan-2-ylamino)ethyl 4-amino-2-chlorobenzoate
CID 24835033
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(2-methylpropylamino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812083
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate (CID 61320883) is [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate is CC(C)CNC(=O)COC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The InChIKey is LFULCEJWNAFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)6-16-12(17)7-19-13(18)10-4-3-9(15)5-11(10)14/h3-5,8H,6-7,15H2,1-2H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate has a molecular weight of 284.74 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate is sourced from PubChem (CID 61320883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).