4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline

C14H18BrN5 — CID 64923451

IUPAC4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2cc(N)ccc2Br)C1C
InChIInChI=1S/C14H18BrN5/c1-8-3-6-13(9(8)2)20-14(17-18-19-20)11-7-10(16)4-5-12(11)15/h4-5,7-9,13H,3,6,16H2,1-2H3
InChIKeyAMVMJWVXFHBVJJ-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.29
Rot. Bonds2

About 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline

4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline (PubChem CID 64923451) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline
PubChem CID64923451
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2cc(N)ccc2Br)C1C
InChIInChI=1S/C14H18BrN5/c1-8-3-6-13(9(8)2)20-14(17-18-19-20)11-7-10(16)4-5-12(11)15/h4-5,7-9,13H,3,6,16H2,1-2H3
InChIKeyAMVMJWVXFHBVJJ-UHFFFAOYSA-N
XLogP3.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.29
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-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline (CID 64923451) is 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline is CC1CCC(n2nnnc2-c2cc(N)ccc2Br)C1C.
What is the InChIKey of 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline?
The InChIKey is AMVMJWVXFHBVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-8-3-6-13(9(8)2)20-14(17-18-19-20)11-7-10(16)4-5-12(11)15/h4-5,7-9,13H,3,6,16H2,1-2H3.
What are the key properties of 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline?
4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline has a molecular weight of 336.24 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-(2,3-dimethylcyclopentyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 64923451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).