1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine

C15H26BrNS — CID 115849149

IUPAC1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1sccc1Br)NCC
InChIInChI=1S/C15H26BrNS/c1-4-7-12(8-5-2)14(17-6-3)11-15-13(16)9-10-18-15/h9-10,12,14,17H,4-8,11H2,1-3H3
InChIKeyLIBGDUMTFGMEOQ-UHFFFAOYSA-N
MW332.35 g/mol
LogP5.25
Rot. Bonds9

About 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine

1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine (PubChem CID 115849149) has the molecular formula C15H26BrNS and a molecular weight of 332.35 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine
PubChem CID115849149
Molecular FormulaC15H26BrNS
Molecular Weight332.35 g/mol
Exact Mass331.10
IUPAC Name1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine
SMILESCCCC(CCC)C(Cc1sccc1Br)NCC
InChIInChI=1S/C15H26BrNS/c1-4-7-12(8-5-2)14(17-6-3)11-15-13(16)9-10-18-15/h9-10,12,14,17H,4-8,11H2,1-3H3
InChIKeyLIBGDUMTFGMEOQ-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-N-ethylpentan-1-amine
CID 62529321
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1-(3-bromothiophen-2-yl)undecan-2-ylhydrazine
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CID 105299615
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CID 62602453
2-(3-bromothiophen-2-yl)-1-cyclohexyl-N-ethylethanamine
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2-(3-bromothiophen-2-yl)-N-ethyl-1-(3-methyl-2-pyridinyl)ethanamine
CID 62605765
4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline
CID 105139649
2-(3-bromothiophen-2-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 63085065
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CID 116757961

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine (CID 115849149) is 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine is CCCC(CCC)C(Cc1sccc1Br)NCC.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine?
The InChIKey is LIBGDUMTFGMEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNS/c1-4-7-12(8-5-2)14(17-6-3)11-15-13(16)9-10-18-15/h9-10,12,14,17H,4-8,11H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine?
1-(3-bromothiophen-2-yl)-N-ethyl-3-propylhexan-2-amine has a molecular weight of 332.35 g/mol, XLogP of 5.25, 9 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-ethyl-3-propylhexan-2-amine is sourced from PubChem (CID 115849149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).