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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Related Compounds

3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351622
2,4-dimethyl-5-(1-pentan-3-yltetrazol-5-yl)aniline
CID 102706313
5-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)tetrazole
CID 62735881
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980
4-fluoro-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351652
3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
CID 61352252
2,4-dimethyl-5-[1-(2,2,3,3-tetramethylcyclopropyl)tetrazol-5-yl]aniline
CID 102706381
5-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706416
5-[1-(1-cyclopentylethyl)tetrazol-5-yl]-2,4-dimethylaniline
CID 102706366
4-[1-(2-bicyclo[2.2.1]heptanylmethyl)tetrazol-5-yl]-3-methylaniline
CID 63686295
4-[1-(oxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 55014530
2,4-dimethyl-5-[1-(4-methylphenyl)tetrazol-5-yl]aniline
CID 102706325

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).