3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline

C14H20ClN5 — CID 65038854

IUPAC3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(CC)(CC)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C14H20ClN5/c1-4-14(5-2,6-3)20-13(17-18-19-20)11-8-7-10(16)9-12(11)15/h7-9H,4-6,16H2,1-3H3
InChIKeyIYLSDDKXAZVGDA-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.50
Rot. Bonds5

About 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline

3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline (PubChem CID 65038854) has the molecular formula C14H20ClN5 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
PubChem CID65038854
Molecular FormulaC14H20ClN5
Molecular Weight293.80 g/mol
Exact Mass293.14
IUPAC Name3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(CC)(CC)n1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C14H20ClN5/c1-4-14(5-2,6-3)20-13(17-18-19-20)11-8-7-10(16)9-12(11)15/h7-9H,4-6,16H2,1-3H3
InChIKeyIYLSDDKXAZVGDA-UHFFFAOYSA-N
XLogP3.50
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.50
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-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline (CID 65038854) is 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline is CCC(CC)(CC)n1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is IYLSDDKXAZVGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5/c1-4-14(5-2,6-3)20-13(17-18-19-20)11-8-7-10(16)9-12(11)15/h7-9H,4-6,16H2,1-3H3.
What are the key properties of 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 293.80 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 65038854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).