1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine

C11H14BrNS — CID 114977322

IUPAC1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1sccc1Br
InChIInChI=1S/C11H14BrNS/c1-3-5-10(13-7-4-2)11-9(12)6-8-14-11/h1,6,8,10,13H,4-5,7H2,2H3
InChIKeyCYBCWXGRBQPTMI-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.57
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine

1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine (PubChem CID 114977322) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine
PubChem CID114977322
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1sccc1Br
InChIInChI=1S/C11H14BrNS/c1-3-5-10(13-7-4-2)11-9(12)6-8-14-11/h1,6,8,10,13H,4-5,7H2,2H3
InChIKeyCYBCWXGRBQPTMI-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63798111
1-(3-bromothiophen-2-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103028723
N-[1-(3-bromothiophen-2-yl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847708
1-(3-bromothiophen-2-yl)-4-methyl-N-propylpent-4-en-1-amine
CID 105039383
N-[1-(3-bromothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 63798477
N-[1-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63796209
1-(3-bromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023982
N-[1-(3-bromothiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103052896
1-(3-bromothiophen-2-yl)-N-ethylprop-2-yn-1-amine
CID 104995685
1-(5-bromothiophen-3-yl)-N-propylbut-3-yn-1-amine
CID 105077694
N-[2-(5-bromo-2-pyridinyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105036190
1-(3-bromothiophen-2-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 80536067

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine (CID 114977322) is 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine?
The InChIKey is CYBCWXGRBQPTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-3-5-10(13-7-4-2)11-9(12)6-8-14-11/h1,6,8,10,13H,4-5,7H2,2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine?
1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine has a molecular weight of 272.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 114977322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).