1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one

C13H27NO3 — CID 138460886

IUPAC1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCOCCNC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)12(15)10-17-9-8-16-7-6-14-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyXDXONCQRVITMMB-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.63
Rot. Bonds9

About 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one

1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one (PubChem CID 138460886) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one
PubChem CID138460886
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one
SMILESCC(C)C(=O)COCCOCCNC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-11(2)12(15)10-17-9-8-16-7-6-14-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyXDXONCQRVITMMB-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.63
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

1-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 166662752
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]formamide
CID 145058844
2-methyl-N-[2-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 163401188
N-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethyl]-N,2-dimethylpropanamide
CID 176777052
2-amino-3-methyl-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]butanamide
CID 58663980
4-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 177194352
2-methyl-N-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]propan-2-amine
CID 135302587
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
N-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,2-dimethylpropanamide
CID 156551208
3-(2-methoxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 169159557

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one?
The IUPAC name of 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one (CID 138460886) is 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one is CC(C)C(=O)COCCOCCNC(C)(C)C.
What is the InChIKey of 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one?
The InChIKey is XDXONCQRVITMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-11(2)12(15)10-17-9-8-16-7-6-14-13(3,4)5/h11,14H,6-10H2,1-5H3.
What are the key properties of 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one?
1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one has a molecular weight of 245.36 g/mol, XLogP of 1.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one is sourced from PubChem (CID 138460886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).