4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline

C13H18BrN5 — CID 63004368

IUPAC4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
SMILESCC(C)CCCn1nnnc1-c1cc(N)ccc1Br
InChIInChI=1S/C13H18BrN5/c1-9(2)4-3-7-19-13(16-17-18-19)11-8-10(15)5-6-12(11)14/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyJCQNMZCDFSYAJO-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline

4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline (PubChem CID 63004368) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
PubChem CID63004368
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
SMILESCC(C)CCCn1nnnc1-c1cc(N)ccc1Br
InChIInChI=1S/C13H18BrN5/c1-9(2)4-3-7-19-13(16-17-18-19)11-8-10(15)5-6-12(11)14/h5-6,8-9H,3-4,7,15H2,1-2H3
InChIKeyJCQNMZCDFSYAJO-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.12
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-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline (CID 63004368) is 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline is CC(C)CCCn1nnnc1-c1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline?
The InChIKey is JCQNMZCDFSYAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-9(2)4-3-7-19-13(16-17-18-19)11-8-10(15)5-6-12(11)14/h5-6,8-9H,3-4,7,15H2,1-2H3.
What are the key properties of 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline?
4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline has a molecular weight of 324.23 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63004368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).