1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine

C15H26BrNOS — CID 116726083

IUPAC1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cscc1Br)C(OCC)C(C)(C)C
InChIInChI=1S/C15H26BrNOS/c1-6-8-17-13(11-9-19-10-12(11)16)14(18-7-2)15(3,4)5/h9-10,13-14,17H,6-8H2,1-5H3
InChIKeyNBWCFIQJUZELGL-UHFFFAOYSA-N
MW348.35 g/mol
LogP5.00
Rot. Bonds7

About 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine

1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 116726083) has the molecular formula C15H26BrNOS and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID116726083
Molecular FormulaC15H26BrNOS
Molecular Weight348.35 g/mol
Exact Mass347.09
IUPAC Name1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cscc1Br)C(OCC)C(C)(C)C
InChIInChI=1S/C15H26BrNOS/c1-6-8-17-13(11-9-19-10-12(11)16)14(18-7-2)15(3,4)5/h9-10,13-14,17H,6-8H2,1-5H3
InChIKeyNBWCFIQJUZELGL-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-1-amine
CID 105166827
1-(4-chloro-2-fluorophenyl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine
CID 116725980
[1-(4-bromothiophen-3-yl)-2,2-diethoxyethyl]hydrazine
CID 105246270
2-ethoxy-1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-N-propylbutan-1-amine
CID 116725959
2-ethoxy-3,3-dimethyl-1-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 116725958
2-ethoxy-1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 116726046
2-ethoxy-3,3-dimethyl-N-propyl-1-(1-propylpyrazol-4-yl)butan-1-amine
CID 116726066
2-ethoxy-3,3-dimethyl-N-propyl-1-pyrazin-2-ylbutan-1-amine
CID 116726100
1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine
CID 106646130
1-(4-bromothiophen-3-yl)-2-methyl-N-propyl-2-pyrrolidin-1-ylpropan-1-amine
CID 79602355
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
2-ethoxy-1-(5-methoxy-3-pyridinyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 116726056

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine (CID 116726083) is 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(c1cscc1Br)C(OCC)C(C)(C)C.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is NBWCFIQJUZELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNOS/c1-6-8-17-13(11-9-19-10-12(11)16)14(18-7-2)15(3,4)5/h9-10,13-14,17H,6-8H2,1-5H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine?
1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 348.35 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-ethoxy-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 116726083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).