2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide

C13H13BrN2OS — CID 54904398

IUPAC2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
SMILESNc1ccc(CC(=O)NCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrN2OS/c14-12-6-5-11(18-12)8-16-13(17)7-9-1-3-10(15)4-2-9/h1-6H,7-8,15H2,(H,16,17)
InChIKeyRXRHTVRZJQEBQE-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide

2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide (PubChem CID 54904398) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
PubChem CID54904398
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
SMILESNc1ccc(CC(=O)NCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrN2OS/c14-12-6-5-11(18-12)8-16-13(17)7-9-1-3-10(15)4-2-9/h1-6H,7-8,15H2,(H,16,17)
InChIKeyRXRHTVRZJQEBQE-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 62055681
N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 32775638
2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 32776290
N-[(5-bromothiophen-2-yl)methyl]-2-pyridin-3-ylacetamide
CID 63900504
2-(5-amino-2-oxo-1-pyridinyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 62815486
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 115181064
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
N-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentanamide
CID 79210221
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-(dimethylamino)benzamide
CID 61139225

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide (CID 54904398) is 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide is Nc1ccc(CC(=O)NCc2ccc(Br)s2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide?
The InChIKey is RXRHTVRZJQEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-12-6-5-11(18-12)8-16-13(17)7-9-1-3-10(15)4-2-9/h1-6H,7-8,15H2,(H,16,17).
What are the key properties of 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide?
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide has a molecular weight of 325.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 54904398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).