3-(5,5-diethyl-1,3-dioxan-2-yl)aniline

C14H21NO2 — CID 12850208

IUPAC3-(5,5-diethyl-1,3-dioxan-2-yl)aniline
SMILESCCC1(CC)COC(c2cccc(N)c2)OC1
InChIInChI=1S/C14H21NO2/c1-3-14(4-2)9-16-13(17-10-14)11-6-5-7-12(15)8-11/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyCMFLVNPBYRFDPI-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.12
Rot. Bonds3

About 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline

3-(5,5-diethyl-1,3-dioxan-2-yl)aniline (PubChem CID 12850208) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline.

Molecular Properties

Compound Name3-(5,5-diethyl-1,3-dioxan-2-yl)aniline
PubChem CID12850208
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(5,5-diethyl-1,3-dioxan-2-yl)aniline
SMILESCCC1(CC)COC(c2cccc(N)c2)OC1
InChIInChI=1S/C14H21NO2/c1-3-14(4-2)9-16-13(17-10-14)11-6-5-7-12(15)8-11/h5-8,13H,3-4,9-10,15H2,1-2H3
InChIKeyCMFLVNPBYRFDPI-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline?
The IUPAC name of 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline (CID 12850208) is 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline.
What is the SMILES notation for 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline?
The canonical SMILES for 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline is CCC1(CC)COC(c2cccc(N)c2)OC1.
What is the InChIKey of 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline?
The InChIKey is CMFLVNPBYRFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-14(4-2)9-16-13(17-10-14)11-6-5-7-12(15)8-11/h5-8,13H,3-4,9-10,15H2,1-2H3.
What are the key properties of 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline?
3-(5,5-diethyl-1,3-dioxan-2-yl)aniline has a molecular weight of 235.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-diethyl-1,3-dioxan-2-yl)aniline is sourced from PubChem (CID 12850208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).