N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide

C13H13BrN2O2S — CID 54915199

IUPACN-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide
SMILESNc1cccc(OCCNC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-5-4-11(19-12)13(17)16-6-7-18-10-3-1-2-9(15)8-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyQNALEUXTIIJSEK-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.90
Rot. Bonds5

About N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide

N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide (PubChem CID 54915199) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide
PubChem CID54915199
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide
SMILESNc1cccc(OCCNC(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C13H13BrN2O2S/c14-12-5-4-11(19-12)13(17)16-6-7-18-10-3-1-2-9(15)8-10/h1-5,8H,6-7,15H2,(H,16,17)
InChIKeyQNALEUXTIIJSEK-UHFFFAOYSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophene-2-carbonyl)amino]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 78892353
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CID 55903273
N-[2-(3-aminophenoxy)ethyl]-5-bromo-2-fluorobenzamide
CID 61030857
N-[2-(3-aminophenoxy)ethyl]-4-hydroxybenzamide
CID 61031492
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CID 107702195
5-bromo-N-(2-naphthalen-1-yloxyethyl)thiophene-2-carboxamide
CID 55889774
N-[2-(3-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
CID 61032515
N-[2-(3-aminophenoxy)ethyl]-2-phenylacetamide
CID 39369561
5-bromo-N-[2-(2-chloroethoxy)ethyl]thiophene-2-carboxamide
CID 114297571
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
N-[2-(3-aminophenoxy)ethyl]-2-hydroxy-5-iodobenzamide
CID 107731148
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide (CID 54915199) is N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide is Nc1cccc(OCCNC(=O)c2ccc(Br)s2)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide?
The InChIKey is QNALEUXTIIJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-12-5-4-11(19-12)13(17)16-6-7-18-10-3-1-2-9(15)8-10/h1-5,8H,6-7,15H2,(H,16,17).
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide?
N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide has a molecular weight of 341.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 54915199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).