3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide

C12H19BrN2OS — CID 54935485

IUPAC3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-6-14-8-10-7-11(13)17-9-10/h7,9,14H,3-6,8H2,1-2H3
InChIKeyDXNZENZTILFXIY-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.86
Rot. Bonds7

About 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide

3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide (PubChem CID 54935485) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide
PubChem CID54935485
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1csc(Br)c1
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-6-14-8-10-7-11(13)17-9-10/h7,9,14H,3-6,8H2,1-2H3
InChIKeyDXNZENZTILFXIY-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-4-methyl-1,4-diazepane-1-carboxamide
CID 53504834
4-acetyl-N-[(5-bromothiophen-3-yl)methyl]piperazine-1-carboxamide
CID 53512252
N-[(5-bromothiophen-3-yl)methyl]-N,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 72047722
5-bromo-N-propylthiophene-3-carboxamide
CID 40012378
3-(2-amino-2-oxoethyl)sulfanyl-N-[(5-bromothiophen-3-yl)methyl]propanamide
CID 38638540
5-Bromo-N-methyl-N-(2-(methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 43424491
N-[(5-bromothiophen-3-yl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 45817477
N-[(5-bromothiophen-3-yl)methyl]-2-(carbamoylamino)-3-methylbutanamide
CID 45823088
2-(((5-Bromothiophen-3-yl)methyl)(methyl)amino)acetamide
CID 53509219
4-[2-[(5-Bromothiophen-3-yl)methyl-methylamino]acetyl]piperazin-2-one
CID 53513390
N-[(2-bromothiophen-3-yl)methyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 121537476
N-[(5-bromothiophen-3-yl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 61394467

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide (CID 54935485) is 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNCc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide?
The InChIKey is DXNZENZTILFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-6-14-8-10-7-11(13)17-9-10/h7,9,14H,3-6,8H2,1-2H3.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide?
3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide has a molecular weight of 319.27 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylamino]-N,N-diethylpropanamide is sourced from PubChem (CID 54935485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).