N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine

C13H21BrN2S — CID 115381366

IUPACN-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(C)C1c1sccc1Br
InChIInChI=1S/C13H21BrN2S/c1-3-6-15-9-10-4-7-16(2)12(10)13-11(14)5-8-17-13/h5,8,10,12,15H,3-4,6-7,9H2,1-2H3
InChIKeyQHTNOBFSIFGUMC-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.50
Rot. Bonds5

About N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine

N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 115381366) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID115381366
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(C)C1c1sccc1Br
InChIInChI=1S/C13H21BrN2S/c1-3-6-15-9-10-4-7-16(2)12(10)13-11(14)5-8-17-13/h5,8,10,12,15H,3-4,6-7,9H2,1-2H3
InChIKeyQHTNOBFSIFGUMC-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.50
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

1-[2-(3-bromothiophen-2-yl)-1-methylpiperidin-3-yl]-N-methylmethanamine
CID 115381357
N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031360
[2-(3-bromothiophen-2-yl)-1-methylazepan-3-yl]methanamine
CID 115381356
N-[[3-(3-bromothiophen-2-yl)-4-methylmorpholin-2-yl]methyl]ethanamine
CID 115381375
N-[[2-[(3-bromothiophen-2-yl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025588
N-[[2-(2-bromo-5-chlorophenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 66159756
N-[[1-methyl-2-(1,3-thiazol-5-yl)azepan-3-yl]methyl]propan-1-amine
CID 113373157
N-[[1-methyl-2-(3-propan-2-ylimidazol-4-yl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 66161976
N-[[2-(4-bromo-1-methylpyrazol-5-yl)cyclopentyl]methyl]propan-1-amine
CID 114667130
1-[2-(3-bromothiophen-2-yl)cyclobutyl]-N-methylmethanamine
CID 81017794
N-[[2-(3-chloro-4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 65021457
N-[[2-(3-bromofuran-2-yl)cyclopentyl]methyl]propan-1-amine
CID 81033199

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine (CID 115381366) is N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(C)C1c1sccc1Br.
What is the InChIKey of N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is QHTNOBFSIFGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-3-6-15-9-10-4-7-16(2)12(10)13-11(14)5-8-17-13/h5,8,10,12,15H,3-4,6-7,9H2,1-2H3.
What are the key properties of N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine?
N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromothiophen-2-yl)-1-methylpyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 115381366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).