N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine

C13H21BrN2S — CID 114140447

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1ccc(CCNCCCN2CCCC2)s1
InChIInChI=1S/C13H21BrN2S/c14-13-5-4-12(17-13)6-8-15-7-3-11-16-9-1-2-10-16/h4-5,15H,1-3,6-11H2
InChIKeyMEKKWSXNUHBAKS-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.13
Rot. Bonds7

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 114140447) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID114140447
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1ccc(CCNCCCN2CCCC2)s1
InChIInChI=1S/C13H21BrN2S/c14-13-5-4-12(17-13)6-8-15-7-3-11-16-9-1-2-10-16/h4-5,15H,1-3,6-11H2
InChIKeyMEKKWSXNUHBAKS-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine 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

N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
N'-[2-(5-bromothiophen-2-yl)ethyl]propane-1,3-diamine
CID 106042832
N-[2-(5-bromothiophen-2-yl)ethyl]but-3-en-1-amine
CID 106046795
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106047111
3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 28658239
2-(5-bromothiophen-2-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 106047077
4-(5-bromothiophen-2-yl)-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394190
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-[2-(2-fluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 54961161
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 114140447) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is Brc1ccc(CCNCCCN2CCCC2)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is MEKKWSXNUHBAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c14-13-5-4-12(17-13)6-8-15-7-3-11-16-9-1-2-10-16/h4-5,15H,1-3,6-11H2.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 114140447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).