1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one

C14H29NO3 — CID 82960157

IUPAC1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one
SMILESCCOCCN(CCOCC)CC(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3/c1-6-17-10-8-15(9-11-18-7-2)12-13(16)14(3,4)5/h6-12H2,1-5H3
InChIKeyIDDKGOSCWLXGBK-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.98
Rot. Bonds10

About 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one

1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 82960157) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one
PubChem CID82960157
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one
SMILESCCOCCN(CCOCC)CC(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3/c1-6-17-10-8-15(9-11-18-7-2)12-13(16)14(3,4)5/h6-12H2,1-5H3
InChIKeyIDDKGOSCWLXGBK-UHFFFAOYSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one (CID 82960157) is 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one is CCOCCN(CCOCC)CC(=O)C(C)(C)C.
What is the InChIKey of 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is IDDKGOSCWLXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-6-17-10-8-15(9-11-18-7-2)12-13(16)14(3,4)5/h6-12H2,1-5H3.
What are the key properties of 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one?
1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 259.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-ethoxyethyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 82960157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).