3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline

C13H19NO2 — CID 778106

IUPAC3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
SMILESCC1(C)OC(c2cccc(N)c2)OC1(C)C
InChIInChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3
InChIKeyLHQLVZPDWVBYBZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.87
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline

3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline (PubChem CID 778106) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
PubChem CID778106
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline
SMILESCC1(C)OC(c2cccc(N)c2)OC1(C)C
InChIInChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3
InChIKeyLHQLVZPDWVBYBZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.87
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-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline (CID 778106) is 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline is CC1(C)OC(c2cccc(N)c2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline?
The InChIKey is LHQLVZPDWVBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-12(2)13(3,4)16-11(15-12)9-6-5-7-10(14)8-9/h5-8,11H,14H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline?
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline has a molecular weight of 221.30 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline is sourced from PubChem (CID 778106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).