2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine

C13H22N2OS — CID 55154271

IUPAC2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESCCc1ccc(C(CN)N2CCCOCC2)s1
InChIInChI=1S/C13H22N2OS/c1-2-11-4-5-13(17-11)12(10-14)15-6-3-8-16-9-7-15/h4-5,12H,2-3,6-10,14H2,1H3
InChIKeyJLIPFDNWJSDWNA-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.03
Rot. Bonds4

About 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine

2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine (PubChem CID 55154271) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
PubChem CID55154271
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine
SMILESCCc1ccc(C(CN)N2CCCOCC2)s1
InChIInChI=1S/C13H22N2OS/c1-2-11-4-5-13(17-11)12(10-14)15-6-3-8-16-9-7-15/h4-5,12H,2-3,6-10,14H2,1H3
InChIKeyJLIPFDNWJSDWNA-UHFFFAOYSA-N
XLogP2.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine (CID 55154271) is 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine is CCc1ccc(C(CN)N2CCCOCC2)s1.
What is the InChIKey of 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
The InChIKey is JLIPFDNWJSDWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-11-4-5-13(17-11)12(10-14)15-6-3-8-16-9-7-15/h4-5,12H,2-3,6-10,14H2,1H3.
What are the key properties of 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine?
2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine has a molecular weight of 254.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylthiophen-2-yl)-2-(1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 55154271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).