4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide

C13H13BrN2OS — CID 115161035

IUPAC4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
SMILESNc1ccc(C(=O)NCCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H13BrN2OS/c14-10-7-12(18-8-10)5-6-16-13(17)9-1-3-11(15)4-2-9/h1-4,7-8H,5-6,15H2,(H,16,17)
InChIKeyUAKULTARZRYOAN-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.07
Rot. Bonds4

About 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide

4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide (PubChem CID 115161035) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
PubChem CID115161035
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
SMILESNc1ccc(C(=O)NCCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H13BrN2OS/c14-10-7-12(18-8-10)5-6-16-13(17)9-1-3-11(15)4-2-9/h1-4,7-8H,5-6,15H2,(H,16,17)
InChIKeyUAKULTARZRYOAN-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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

N-[2-(4-bromothiophen-2-yl)ethyl]carbamoyl bromide
CID 115193942
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-amino-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238691
3-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-3-methylbutanamide
CID 115155059
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-bromobenzamide
CID 110717823
2-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 80556329
N-[(4-bromothiophen-2-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998997
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152
2-(4-bromothiophen-2-yl)ethylhydrazine
CID 105220814
N-[2-(4-bromothiophen-2-yl)ethyl]-6-cyanopyridine-2-carboxamide
CID 115116565
N-[2-(4-aminophenyl)ethyl]-4-propylbenzamide
CID 119549241
4-amino-N-[[(4-aminobenzoyl)amino]methyl]benzamide
CID 22949694

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide?
The IUPAC name of 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide (CID 115161035) is 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide is Nc1ccc(C(=O)NCCc2cc(Br)cs2)cc1.
What is the InChIKey of 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide?
The InChIKey is UAKULTARZRYOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-10-7-12(18-8-10)5-6-16-13(17)9-1-3-11(15)4-2-9/h1-4,7-8H,5-6,15H2,(H,16,17).
What are the key properties of 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide?
4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide has a molecular weight of 325.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide is sourced from PubChem (CID 115161035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).