3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine

C18H27NO2 — CID 81417404

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine
SMILESCCNC1CC(c2ccc3c(c2)OCCO3)C1(CC)CC
InChIInChI=1S/C18H27NO2/c1-4-18(5-2)14(12-17(18)19-6-3)13-7-8-15-16(11-13)21-10-9-20-15/h7-8,11,14,17,19H,4-6,9-10,12H2,1-3H3
InChIKeyWJELBPUWONJJOQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.73
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine (PubChem CID 81417404) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine
PubChem CID81417404
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine
SMILESCCNC1CC(c2ccc3c(c2)OCCO3)C1(CC)CC
InChIInChI=1S/C18H27NO2/c1-4-18(5-2)14(12-17(18)19-6-3)13-7-8-15-16(11-13)21-10-9-20-15/h7-8,11,14,17,19H,4-6,9-10,12H2,1-3H3
InChIKeyWJELBPUWONJJOQ-UHFFFAOYSA-N
XLogP3.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine (CID 81417404) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine is CCNC1CC(c2ccc3c(c2)OCCO3)C1(CC)CC.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine?
The InChIKey is WJELBPUWONJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-18(5-2)14(12-17(18)19-6-3)13-7-8-15-16(11-13)21-10-9-20-15/h7-8,11,14,17,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,2-triethylcyclobutan-1-amine is sourced from PubChem (CID 81417404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).