4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline

C13H19N5 — CID 54954480

IUPAC4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(C(C)C)n1nnnc1-c1ccc(N)cc1
InChIInChI=1S/C13H19N5/c1-4-12(9(2)3)18-13(15-16-17-18)10-5-7-11(14)8-6-10/h5-9,12H,4,14H2,1-3H3
InChIKeyXTZYFFMZDOCOGW-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.53
Rot. Bonds4

About 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline

4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline (PubChem CID 54954480) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
PubChem CID54954480
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
SMILESCCC(C(C)C)n1nnnc1-c1ccc(N)cc1
InChIInChI=1S/C13H19N5/c1-4-12(9(2)3)18-13(15-16-17-18)10-5-7-11(14)8-6-10/h5-9,12H,4,14H2,1-3H3
InChIKeyXTZYFFMZDOCOGW-UHFFFAOYSA-N
XLogP2.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.53
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 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline?
The IUPAC name of 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline (CID 54954480) is 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline is CCC(C(C)C)n1nnnc1-c1ccc(N)cc1.
What is the InChIKey of 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline?
The InChIKey is XTZYFFMZDOCOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-4-12(9(2)3)18-13(15-16-17-18)10-5-7-11(14)8-6-10/h5-9,12H,4,14H2,1-3H3.
What are the key properties of 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline?
4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline has a molecular weight of 245.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 54954480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).