N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide

C13H12Br2N2OS — CID 107959305

IUPACN-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
SMILESCC(NC(=O)c1cc(Br)sc1Br)c1cccc(N)c1
InChIInChI=1S/C13H12Br2N2OS/c1-7(8-3-2-4-9(16)5-8)17-13(18)10-6-11(14)19-12(10)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyPAUQKNNJWPKXLW-UHFFFAOYSA-N
MW404.13 g/mol
LogP4.35
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide

N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide (PubChem CID 107959305) has the molecular formula C13H12Br2N2OS and a molecular weight of 404.13 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
PubChem CID107959305
Molecular FormulaC13H12Br2N2OS
Molecular Weight404.13 g/mol
Exact Mass401.90
IUPAC NameN-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
SMILESCC(NC(=O)c1cc(Br)sc1Br)c1cccc(N)c1
InChIInChI=1S/C13H12Br2N2OS/c1-7(8-3-2-4-9(16)5-8)17-13(18)10-6-11(14)19-12(10)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyPAUQKNNJWPKXLW-UHFFFAOYSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[1-(4-fluorophenyl)ethyl]thiophene-3-carboxamide
CID 113237232
2,5-dibromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]thiophene-3-carboxamide
CID 107962299
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
N-[1-(3-aminophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 43297640
N-[1-(3-aminophenyl)ethyl]-3-bromobenzamide
CID 43297641
N-[1-(3-aminophenyl)ethyl]-2-iodobenzamide
CID 43297726
N-[1-(3-aminophenyl)ethyl]-2-methylsulfanylbenzamide
CID 78984463
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
N-[1-(3-aminophenyl)ethyl]-4-propan-2-ylbenzamide
CID 43297646
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 61139612
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide (CID 107959305) is N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide is CC(NC(=O)c1cc(Br)sc1Br)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide?
The InChIKey is PAUQKNNJWPKXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2OS/c1-7(8-3-2-4-9(16)5-8)17-13(18)10-6-11(14)19-12(10)15/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide?
N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide has a molecular weight of 404.13 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 107959305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).