4,4-diethoxy-N-methylbutan-2-amine

C9H21NO2 — CID 15323312

IUPAC4,4-diethoxy-N-methylbutan-2-amine
SMILESCCOC(CC(C)NC)OCC
InChIInChI=1S/C9H21NO2/c1-5-11-9(12-6-2)7-8(3)10-4/h8-10H,5-7H2,1-4H3
InChIKeyCHLKXTRGYYHCIP-UHFFFAOYSA-N
MW175.27 g/mol
LogP1.38
Rot. Bonds7

About 4,4-diethoxy-N-methylbutan-2-amine

4,4-diethoxy-N-methylbutan-2-amine (PubChem CID 15323312) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 4,4-diethoxy-N-methylbutan-2-amine.

Molecular Properties

Compound Name4,4-diethoxy-N-methylbutan-2-amine
PubChem CID15323312
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name4,4-diethoxy-N-methylbutan-2-amine
SMILESCCOC(CC(C)NC)OCC
InChIInChI=1S/C9H21NO2/c1-5-11-9(12-6-2)7-8(3)10-4/h8-10H,5-7H2,1-4H3
InChIKeyCHLKXTRGYYHCIP-UHFFFAOYSA-N
XLogP1.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-N-methylbutan-2-amine?
The IUPAC name of 4,4-diethoxy-N-methylbutan-2-amine (CID 15323312) is 4,4-diethoxy-N-methylbutan-2-amine.
What is the SMILES notation for 4,4-diethoxy-N-methylbutan-2-amine?
The canonical SMILES for 4,4-diethoxy-N-methylbutan-2-amine is CCOC(CC(C)NC)OCC.
What is the InChIKey of 4,4-diethoxy-N-methylbutan-2-amine?
The InChIKey is CHLKXTRGYYHCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-5-11-9(12-6-2)7-8(3)10-4/h8-10H,5-7H2,1-4H3.
What are the key properties of 4,4-diethoxy-N-methylbutan-2-amine?
4,4-diethoxy-N-methylbutan-2-amine has a molecular weight of 175.27 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-N-methylbutan-2-amine is sourced from PubChem (CID 15323312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).