3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline

C13H17N5O2 — CID 104765247

IUPAC3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
SMILESCOC1(Cn2nnnc2-c2cccc(N)c2)CCOC1
InChIInChI=1S/C13H17N5O2/c1-19-13(5-6-20-9-13)8-18-12(15-16-17-18)10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9,14H2,1H3
InChIKeyLVHOBIYGLMFDHD-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.73
Rot. Bonds4

About 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline

3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline (PubChem CID 104765247) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
PubChem CID104765247
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
SMILESCOC1(Cn2nnnc2-c2cccc(N)c2)CCOC1
InChIInChI=1S/C13H17N5O2/c1-19-13(5-6-20-9-13)8-18-12(15-16-17-18)10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9,14H2,1H3
InChIKeyLVHOBIYGLMFDHD-UHFFFAOYSA-N
XLogP0.73
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.73
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

4-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-2-methylaniline
CID 104765216
5-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-2-methylaniline
CID 104765217
4-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-3-methylaniline
CID 104765237
2-fluoro-5-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765235
3-[1-[(1-methylcyclopentyl)methyl]tetrazol-5-yl]aniline
CID 63829431
3-[1-[(2,2-dimethylcyclopropyl)methyl]tetrazol-5-yl]aniline
CID 114109267
3-[1-(3-morpholin-4-ylpropyl)tetrazol-5-yl]aniline
CID 82228482
3-[1-(1,4-dioxan-2-ylmethyl)tetrazol-5-yl]aniline
CID 61351622
1-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzimidazol-5-amine
CID 104765910
3-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]aniline
CID 82228486
1-[(3-methoxyoxolan-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 104762129
1-[(3-methoxyoxolan-3-yl)methyl]-4-methylimidazol-2-amine
CID 106581524

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline (CID 104765247) is 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline is COC1(Cn2nnnc2-c2cccc(N)c2)CCOC1.
What is the InChIKey of 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline?
The InChIKey is LVHOBIYGLMFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-19-13(5-6-20-9-13)8-18-12(15-16-17-18)10-3-2-4-11(14)7-10/h2-4,7H,5-6,8-9,14H2,1H3.
What are the key properties of 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline?
3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 104765247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).