3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione

C13H22N2O3 — CID 146179836

IUPAC3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione
SMILESCN(CCOCCN)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)9-10(12(17)11(9)16)15(4)6-8-18-7-5-14/h5-8,14H2,1-4H3
InChIKeyVFZOIDQEFNTTQO-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.01
Rot. Bonds6

About 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione

3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione (PubChem CID 146179836) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione
PubChem CID146179836
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione
SMILESCN(CCOCCN)c1c(C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H22N2O3/c1-13(2,3)9-10(12(17)11(9)16)15(4)6-8-18-7-5-14/h5-8,14H2,1-4H3
InChIKeyVFZOIDQEFNTTQO-UHFFFAOYSA-N
XLogP-0.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione (CID 146179836) is 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione is CN(CCOCCN)c1c(C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione?
The InChIKey is VFZOIDQEFNTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)9-10(12(17)11(9)16)15(4)6-8-18-7-5-14/h5-8,14H2,1-4H3.
What are the key properties of 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione?
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione has a molecular weight of 254.33 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 146179836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).