1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one

C13H27NO2 — CID 22887977

IUPAC1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one
SMILESCOCCN(CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)11(15)10-14(8-9-16-7)13(4,5)6/h8-10H2,1-7H3
InChIKeyFUCRUULUSKJWRP-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.35
Rot. Bonds5

About 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one

1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 22887977) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one
PubChem CID22887977
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one
SMILESCOCCN(CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)11(15)10-14(8-9-16-7)13(4,5)6/h8-10H2,1-7H3
InChIKeyFUCRUULUSKJWRP-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one (CID 22887977) is 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one is COCCN(CC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is FUCRUULUSKJWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)11(15)10-14(8-9-16-7)13(4,5)6/h8-10H2,1-7H3.
What are the key properties of 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one?
1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 229.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(2-methoxyethyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 22887977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).