5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline

C14H19N5O2 — CID 102706333

IUPAC5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline
SMILESCc1cc(C)c(-c2nnnn2CC2COCCO2)cc1N
InChIInChI=1S/C14H19N5O2/c1-9-5-10(2)13(15)6-12(9)14-16-17-18-19(14)7-11-8-20-3-4-21-11/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeyXDOXQJAGKWYAFP-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.95
Rot. Bonds3

About 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline

5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline (PubChem CID 102706333) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline.

Molecular Properties

Compound Name5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline
PubChem CID102706333
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline
SMILESCc1cc(C)c(-c2nnnn2CC2COCCO2)cc1N
InChIInChI=1S/C14H19N5O2/c1-9-5-10(2)13(15)6-12(9)14-16-17-18-19(14)7-11-8-20-3-4-21-11/h5-6,11H,3-4,7-8,15H2,1-2H3
InChIKeyXDOXQJAGKWYAFP-UHFFFAOYSA-N
XLogP0.95
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline?
The IUPAC name of 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline (CID 102706333) is 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline.
What is the SMILES notation for 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline?
The canonical SMILES for 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline is Cc1cc(C)c(-c2nnnn2CC2COCCO2)cc1N.
What is the InChIKey of 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline?
The InChIKey is XDOXQJAGKWYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-9-5-10(2)13(15)6-12(9)14-16-17-18-19(14)7-11-8-20-3-4-21-11/h5-6,11H,3-4,7-8,15H2,1-2H3.
What are the key properties of 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline?
5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline has a molecular weight of 289.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]-2,4-dimethylaniline is sourced from PubChem (CID 102706333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).