N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine

C14H23BrN2S — CID 83222044

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
SMILESCCC1CCC(C)N1CCNCc1cc(Br)cs1
InChIInChI=1S/C14H23BrN2S/c1-3-13-5-4-11(2)17(13)7-6-16-9-14-8-12(15)10-18-14/h8,10-11,13,16H,3-7,9H2,1-2H3
InChIKeyIRGQDMQQNBVQRZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.86
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine (PubChem CID 83222044) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
PubChem CID83222044
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
SMILESCCC1CCC(C)N1CCNCc1cc(Br)cs1
InChIInChI=1S/C14H23BrN2S/c1-3-13-5-4-11(2)17(13)7-6-16-9-14-8-12(15)10-18-14/h8,10-11,13,16H,3-7,9H2,1-2H3
InChIKeyIRGQDMQQNBVQRZ-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.86
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-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 55217013
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethylpiperidin-1-yl)ethanamine
CID 62575589
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 62573736
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81469272
N-[(4-bromothiophen-2-yl)methyl]-2-(4,4-diethylpiperidin-1-yl)ethanamine
CID 63503634
N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 62560431
N-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethyl]-3-methylbutan-1-amine
CID 83221002
N',N'-diethyl-N-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethyl]ethane-1,2-diamine
CID 83221004
N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
CID 63939322
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239419
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine (CID 83222044) is N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine is CCC1CCC(C)N1CCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine?
The InChIKey is IRGQDMQQNBVQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-3-13-5-4-11(2)17(13)7-6-16-9-14-8-12(15)10-18-14/h8,10-11,13,16H,3-7,9H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine has a molecular weight of 331.32 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 83222044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).