2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine

C11H17BrN2OS — CID 115380425

IUPAC2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1sccc1Br)N1CCCOCC1
InChIInChI=1S/C11H17BrN2OS/c12-9-2-7-16-11(9)10(8-13)14-3-1-5-15-6-4-14/h2,7,10H,1,3-6,8,13H2
InChIKeyZFTFRCXRIFZUOA-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine

2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine (PubChem CID 115380425) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
PubChem CID115380425
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESNCC(c1sccc1Br)N1CCCOCC1
InChIInChI=1S/C11H17BrN2OS/c12-9-2-7-16-11(9)10(8-13)14-3-1-5-15-6-4-14/h2,7,10H,1,3-6,8,13H2
InChIKeyZFTFRCXRIFZUOA-UHFFFAOYSA-N
XLogP2.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 115380349
2-(3-bromothiophen-2-yl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)ethanamine
CID 115380442
2-(3-bromothiophen-2-yl)-2-(4-propylpiperazin-1-yl)ethanamine
CID 115380278
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(3-bromothiophen-2-yl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanamine
CID 115380421
2-(2-bromo-5-fluorophenyl)-2-morpholin-4-ylethanamine
CID 114077681
2-(2,3-difluorophenyl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55234530
2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55154271
2-(1,4-oxazepan-4-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 62988305
2-(4-ethoxyphenyl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 55152004
2-(1,3-dimethylpyrazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 83089014
2-(3-bromothiophen-2-yl)-2-(3-methylthiomorpholin-4-yl)ethanamine
CID 115380460

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine (CID 115380425) is 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine is NCC(c1sccc1Br)N1CCCOCC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The InChIKey is ZFTFRCXRIFZUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c12-9-2-7-16-11(9)10(8-13)14-3-1-5-15-6-4-14/h2,7,10H,1,3-6,8,13H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine has a molecular weight of 305.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 115380425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).