1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine

C12H17NO2 — CID 168989418

IUPAC1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine
SMILESCCN(C)C(C)Cc1ccc2ooc2c1
InChIInChI=1S/C12H17NO2/c1-4-13(3)9(2)7-10-5-6-11-12(8-10)15-14-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyBKQHUCZZGOMFNR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.91
Rot. Bonds4

About 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine

1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine (PubChem CID 168989418) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine
PubChem CID168989418
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine
SMILESCCN(C)C(C)Cc1ccc2ooc2c1
InChIInChI=1S/C12H17NO2/c1-4-13(3)9(2)7-10-5-6-11-12(8-10)15-14-11/h5-6,8-9H,4,7H2,1-3H3
InChIKeyBKQHUCZZGOMFNR-UHFFFAOYSA-N
XLogP2.91
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine?
The IUPAC name of 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine (CID 168989418) is 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine?
The canonical SMILES for 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine is CCN(C)C(C)Cc1ccc2ooc2c1.
What is the InChIKey of 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine?
The InChIKey is BKQHUCZZGOMFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-13(3)9(2)7-10-5-6-11-12(8-10)15-14-11/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine?
1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine has a molecular weight of 207.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dioxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-N-ethyl-N-methylpropan-2-amine is sourced from PubChem (CID 168989418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).