[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate

C14H19BrN2O3 — CID 107873870

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCC(=O)NCC(C)C
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-17-13(18)7-20-14(19)11-4-10(15)5-12(16)9(11)3/h4-5,8H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyMTMJIQRJIHZWKW-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.27
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873870) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873870
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OCC(=O)NCC(C)C
InChIInChI=1S/C14H19BrN2O3/c1-8(2)6-17-13(18)7-20-14(19)11-4-10(15)5-12(16)9(11)3/h4-5,8H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyMTMJIQRJIHZWKW-UHFFFAOYSA-N
XLogP2.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.27
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-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
CID 107872634
[2-(3-methylbutylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149206
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
3-amino-5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 107873229
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
3-amino-5-bromo-N-methoxy-2-methyl-N-(2-methylpropyl)benzamide
CID 114276923
[2-(2-methylpropylamino)-2-oxoethyl] 5-amino-2-(dimethylamino)benzoate
CID 61321624

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate (CID 107873870) is [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OCC(=O)NCC(C)C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is MTMJIQRJIHZWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)6-17-13(18)7-20-14(19)11-4-10(15)5-12(16)9(11)3/h4-5,8H,6-7,16H2,1-3H3,(H,17,18).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 343.22 g/mol, XLogP of 2.27, 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] 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).