2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine

C13H28N2OS — CID 114218327

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
SMILESCCSCCC(CN)N1CCCOC(CC)C1
InChIInChI=1S/C13H28N2OS/c1-3-13-11-15(7-5-8-16-13)12(10-14)6-9-17-4-2/h12-13H,3-11,14H2,1-2H3
InChIKeyQJHJFBZRYHQWCF-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.96
Rot. Bonds7

About 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine

2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine (PubChem CID 114218327) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
PubChem CID114218327
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
SMILESCCSCCC(CN)N1CCCOC(CC)C1
InChIInChI=1S/C13H28N2OS/c1-3-13-11-15(7-5-8-16-13)12(10-14)6-9-17-4-2/h12-13H,3-11,14H2,1-2H3
InChIKeyQJHJFBZRYHQWCF-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylmorpholin-4-yl)-4,4-dimethylpentan-1-amine
CID 62949677
2-(2,6-dimethylmorpholin-4-yl)-4-ethylsulfanylbutan-1-amine
CID 116503923
4-ethylsulfanyl-2-(3-phenylpyrrolidin-1-yl)butan-1-amine
CID 116504085
4-ethylsulfanyl-2-(3-methoxypyrrolidin-1-yl)butan-1-amine
CID 103531652
2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine
CID 114218775
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-ethylsulfanylbutan-1-amine
CID 116504195
2-(5-bromofuran-2-yl)-2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 114218323
4-ethylsulfanyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504175
2-(2-ethyl-1,4-oxazepan-4-yl)ethanamine
CID 130485470
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504029
4-ethylsulfanyl-2-(2-methylpyrrolidin-1-yl)butan-1-amine
CID 116504003
3-(2-ethylmorpholin-4-yl)butan-1-amine
CID 60913991

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine (CID 114218327) is 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine is CCSCCC(CN)N1CCCOC(CC)C1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
The InChIKey is QJHJFBZRYHQWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-3-13-11-15(7-5-8-16-13)12(10-14)6-9-17-4-2/h12-13H,3-11,14H2,1-2H3.
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine?
2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine has a molecular weight of 260.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine is sourced from PubChem (CID 114218327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).