3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide

C12H19BrN2OS — CID 115380150

IUPAC3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1sccc1Br
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-7-14-9-11-10(13)6-8-17-11/h6,8,14H,3-5,7,9H2,1-2H3
InChIKeySKORASSJQWENMO-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.86
Rot. Bonds7

About 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide

3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide (PubChem CID 115380150) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
PubChem CID115380150
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1sccc1Br
InChIInChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-7-14-9-11-10(13)6-8-17-11/h6,8,14H,3-5,7,9H2,1-2H3
InChIKeySKORASSJQWENMO-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'}

Analyze 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromothiophen-2-yl)methyl]-1,1-diethylurea
CID 78986182
3-[(4,5-dibromofuran-2-yl)methylamino]-N,N-diethylpropanamide
CID 62083451
N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
CID 86793085
N-[(3-bromothiophen-2-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 78985898
3-[(2,6-dichlorophenyl)methylamino]-N,N-diethylpropanamide
CID 54935527
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 78986100
5-[(3-bromothiophen-2-yl)methylamino]pentan-2-ol
CID 107267901
3-[(3,4-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54935720
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
N,N-diethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 54935908
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide (CID 115380150) is 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNCc1sccc1Br.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide?
The InChIKey is SKORASSJQWENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-3-15(4-2)12(16)5-7-14-9-11-10(13)6-8-17-11/h6,8,14H,3-5,7,9H2,1-2H3.
What are the key properties of 3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide?
3-[(3-bromothiophen-2-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-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide is sourced from PubChem (CID 115380150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).