2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate

C13H19BrN2O3 — CID 88772687

IUPAC2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate
SMILESCc1c(C(=O)OCCO)cc(NC(C)C)c(N)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-7(2)16-10-6-9(13(18)19-5-4-17)8(3)11(14)12(10)15/h6-7,16-17H,4-5,15H2,1-3H3
InChIKeyZLBHFXWGEKPOEQ-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.31
Rot. Bonds5

About 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate

2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate (PubChem CID 88772687) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate
PubChem CID88772687
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate
SMILESCc1c(C(=O)OCCO)cc(NC(C)C)c(N)c1Br
InChIInChI=1S/C13H19BrN2O3/c1-7(2)16-10-6-9(13(18)19-5-4-17)8(3)11(14)12(10)15/h6-7,16-17H,4-5,15H2,1-3H3
InChIKeyZLBHFXWGEKPOEQ-UHFFFAOYSA-N
XLogP2.31
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
2-[2-hydroxyethyl(methyl)amino]ethyl 4-amino-3-bromo-5-(diethylamino)-2-methylbenzoate
CID 88735829
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
bis(2-hydroxyethyl) 2,5-dianilinobenzene-1,4-dicarboxylate
CID 11774923
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
2-hydroxyethyl 2-bromo-5-fluorobenzoate
CID 55537059
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
propyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
CID 65435400
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate?
The IUPAC name of 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate (CID 88772687) is 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate?
The canonical SMILES for 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate is Cc1c(C(=O)OCCO)cc(NC(C)C)c(N)c1Br.
What is the InChIKey of 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate?
The InChIKey is ZLBHFXWGEKPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-7(2)16-10-6-9(13(18)19-5-4-17)8(3)11(14)12(10)15/h6-7,16-17H,4-5,15H2,1-3H3.
What are the key properties of 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate?
2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate has a molecular weight of 331.21 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-amino-3-bromo-2-methyl-5-(propan-2-ylamino)benzoate is sourced from PubChem (CID 88772687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).