2-[1-(2-methylbutyl)tetrazol-5-yl]aniline

C12H17N5 — CID 62692080

IUPAC2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1ccccc1N
InChIInChI=1S/C12H17N5/c1-3-9(2)8-17-12(14-15-16-17)10-6-4-5-7-11(10)13/h4-7,9H,3,8,13H2,1-2H3
InChIKeyDEJGNCCZXNTZEH-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.97
Rot. Bonds4

About 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline

2-[1-(2-methylbutyl)tetrazol-5-yl]aniline (PubChem CID 62692080) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
PubChem CID62692080
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1ccccc1N
InChIInChI=1S/C12H17N5/c1-3-9(2)8-17-12(14-15-16-17)10-6-4-5-7-11(10)13/h4-7,9H,3,8,13H2,1-2H3
InChIKeyDEJGNCCZXNTZEH-UHFFFAOYSA-N
XLogP1.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.97
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 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline (CID 62692080) is 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline is CCC(C)Cn1nnnc1-c1ccccc1N.
What is the InChIKey of 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The InChIKey is DEJGNCCZXNTZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-3-9(2)8-17-12(14-15-16-17)10-6-4-5-7-11(10)13/h4-7,9H,3,8,13H2,1-2H3.
What are the key properties of 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
2-[1-(2-methylbutyl)tetrazol-5-yl]aniline has a molecular weight of 231.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 62692080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).