N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride

C9H14BrClN2OS — CID 91663076

IUPACN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCNCc1ccc(Br)s1.Cl
InChIInChI=1S/C9H13BrN2OS.ClH/c1-7(13)12-5-4-11-6-8-2-3-9(10)14-8;/h2-3,11H,4-6H2,1H3,(H,12,13);1H
InChIKeyNFWDFOQEHBYCDL-UHFFFAOYSA-N
MW313.65 g/mol
LogP2.16
Rot. Bonds5

About N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride

N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride (PubChem CID 91663076) has the molecular formula C9H14BrClN2OS and a molecular weight of 313.65 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
PubChem CID91663076
Molecular FormulaC9H14BrClN2OS
Molecular Weight313.65 g/mol
Exact Mass311.97
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCCNCc1ccc(Br)s1.Cl
InChIInChI=1S/C9H13BrN2OS.ClH/c1-7(13)12-5-4-11-6-8-2-3-9(10)14-8;/h2-3,11H,4-6H2,1H3,(H,12,13);1H
InChIKeyNFWDFOQEHBYCDL-UHFFFAOYSA-N
XLogP2.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
2-(5-bromothiophen-2-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119509523
N-[2-[(4-bromophenyl)methylamino]ethyl]acetamide
CID 28684406
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
CID 103527779
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride (CID 91663076) is N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride is CC(=O)NCCNCc1ccc(Br)s1.Cl.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride?
The InChIKey is NFWDFOQEHBYCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS.ClH/c1-7(13)12-5-4-11-6-8-2-3-9(10)14-8;/h2-3,11H,4-6H2,1H3,(H,12,13);1H.
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride?
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride has a molecular weight of 313.65 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 91663076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).