N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine

C13H29NO3S — CID 106723536

IUPACN-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H29NO3S/c1-12(2)6-9-17-10-7-14-8-11-18(15,16)13(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyCCOXOJAMYJEQJE-UHFFFAOYSA-N
MW279.45 g/mol
LogP1.85
Rot. Bonds9

About N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine

N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine (PubChem CID 106723536) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine
PubChem CID106723536
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H29NO3S/c1-12(2)6-9-17-10-7-14-8-11-18(15,16)13(3,4)5/h12,14H,6-11H2,1-5H3
InChIKeyCCOXOJAMYJEQJE-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 51.85
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-(3-methylbutoxy)ethylamino]ethanol
CID 61483708
N-[2-(3-methylbutoxy)ethyl]but-3-yn-1-amine
CID 63656269
2-ethoxy-N-[2-(3-methylbutylsulfonyl)ethyl]ethanamine
CID 107757860
N-(2-tert-butylsulfonylethyl)-3-methylsulfinylbutan-1-amine
CID 106724475
N-ethyl-2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155459726
N-ethyl-2-[2-(3-methylbutoxy)ethoxy]ethanamine
CID 62336857
N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 61483947
4,4,4-trifluoro-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
CID 115513651
2-methyl-N-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]propan-2-amine
CID 135302587
2-methyl-3-[2-(3-methylbutoxy)ethylamino]propane-1,2-diol
CID 66187180
3-(ethylamino)-N-[2-(3-methylbutoxy)ethyl]propane-1-sulfonamide
CID 106018630
3-methyl-N-[2-(3-methylbutoxy)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905338

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine (CID 106723536) is N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine?
The InChIKey is CCOXOJAMYJEQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-12(2)6-9-17-10-7-14-8-11-18(15,16)13(3,4)5/h12,14H,6-11H2,1-5H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine?
N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine has a molecular weight of 279.45 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 106723536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).