3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline

C16H25N5 — CID 107817865

IUPAC3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline
SMILESCCCCC(CC)Cn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C16H25N5/c1-4-6-7-13(5-2)11-21-16(18-19-20-21)15-10-14(17)9-8-12(15)3/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyVSBWWULSJLGDNE-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.45
Rot. Bonds7

About 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline

3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 107817865) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline
PubChem CID107817865
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline
SMILESCCCCC(CC)Cn1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C16H25N5/c1-4-6-7-13(5-2)11-21-16(18-19-20-21)15-10-14(17)9-8-12(15)3/h8-10,13H,4-7,11,17H2,1-3H3
InChIKeyVSBWWULSJLGDNE-UHFFFAOYSA-N
XLogP3.45
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline (CID 107817865) is 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline is CCCCC(CC)Cn1nnnc1-c1cc(N)ccc1C.
What is the InChIKey of 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is VSBWWULSJLGDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-4-6-7-13(5-2)11-21-16(18-19-20-21)15-10-14(17)9-8-12(15)3/h8-10,13H,4-7,11,17H2,1-3H3.
What are the key properties of 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 287.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 107817865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).