ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate

C13H18BrNO4 — CID 171892929

IUPACethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
SMILESCCOC(=O)c1cc(C(O)C(O)CCBr)ccc1N
InChIInChI=1S/C13H18BrNO4/c1-2-19-13(18)9-7-8(3-4-10(9)15)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,15H2,1H3
InChIKeyZSMFSQLPCDRWNI-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate

ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate (PubChem CID 171892929) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
PubChem CID171892929
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Nameethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
SMILESCCOC(=O)c1cc(C(O)C(O)CCBr)ccc1N
InChIInChI=1S/C13H18BrNO4/c1-2-19-13(18)9-7-8(3-4-10(9)15)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,15H2,1H3
InChIKeyZSMFSQLPCDRWNI-UHFFFAOYSA-N
XLogP1.62
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891137
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
ethyl 6-(4-bromo-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171892688
1-(4-amino-3-methylphenyl)-3-bromopropane-1,2-diol
CID 171859705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate?
The IUPAC name of ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate (CID 171892929) is ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate is CCOC(=O)c1cc(C(O)C(O)CCBr)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate?
The InChIKey is ZSMFSQLPCDRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-2-19-13(18)9-7-8(3-4-10(9)15)12(17)11(16)5-6-14/h3-4,7,11-12,16-17H,2,5-6,15H2,1H3.
What are the key properties of ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate?
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate has a molecular weight of 332.19 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate is sourced from PubChem (CID 171892929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).