N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine

C13H21BrN2S — CID 115379805

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESBrc1ccsc1CNCCCN1CCCCC1
InChIInChI=1S/C13H21BrN2S/c14-12-5-10-17-13(12)11-15-6-4-9-16-7-2-1-3-8-16/h5,10,15H,1-4,6-9,11H2
InChIKeyWKDLFPPEPSXLBE-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.48
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine

N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine (PubChem CID 115379805) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
PubChem CID115379805
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESBrc1ccsc1CNCCCN1CCCCC1
InChIInChI=1S/C13H21BrN2S/c14-12-5-10-17-13(12)11-15-6-4-9-16-7-2-1-3-8-16/h5,10,15H,1-4,6-9,11H2
InChIKeyWKDLFPPEPSXLBE-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.48
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-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
N-[(3-ethylthiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 113411481
N-[1-(3-bromothiophen-2-yl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43768298
3-piperidin-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28657357
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-[(3-bromothiophen-2-yl)methyl]azepane-1-sulfonamide
CID 78983748
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 115379810
5-[(3-bromothiophen-2-yl)methylamino]pentan-2-ol
CID 107267901

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine (CID 115379805) is N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine is Brc1ccsc1CNCCCN1CCCCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The InChIKey is WKDLFPPEPSXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c14-12-5-10-17-13(12)11-15-6-4-9-16-7-2-1-3-8-16/h5,10,15H,1-4,6-9,11H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 115379805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).