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

C12H19BrN2S — CID 28658161

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1ccc(CNCCCN2CCCC2)s1
InChIInChI=1S/C12H19BrN2S/c13-12-5-4-11(16-12)10-14-6-3-9-15-7-1-2-8-15/h4-5,14H,1-3,6-10H2
InChIKeyJOLKSVWWCGTYCO-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.09
Rot. Bonds6

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

N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 28658161) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID28658161
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESBrc1ccc(CNCCCN2CCCC2)s1
InChIInChI=1S/C12H19BrN2S/c13-12-5-4-11(16-12)10-14-6-3-9-15-7-1-2-8-15/h4-5,14H,1-3,6-10H2
InChIKeyJOLKSVWWCGTYCO-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.09
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-[2-(5-bromothiophen-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 114140447
[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114765
methyl 2-[5-[(3-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82886497
N-[(5-bromothiophen-2-yl)methyl]-3-(2,3-dihydroindol-1-yl)propan-1-amine
CID 43100076
N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
CID 115656497
3-piperidin-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28657357
N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62416869
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
N-[(5-methylthiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2224555

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 28658161) is N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is Brc1ccc(CNCCCN2CCCC2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is JOLKSVWWCGTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c13-12-5-4-11(16-12)10-14-6-3-9-15-7-1-2-8-15/h4-5,14H,1-3,6-10H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 303.27 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 28658161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).