N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine

C11H17BrN6 — CID 80680191

IUPACN-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine
SMILESCCC(CC)N(CCBr)c1ccc2nnnn2n1
InChIInChI=1S/C11H17BrN6/c1-3-9(4-2)17(8-7-12)11-6-5-10-13-15-16-18(10)14-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyJKZCCPLDVROZBC-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.91
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine

N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine (PubChem CID 80680191) has the molecular formula C11H17BrN6 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine
PubChem CID80680191
Molecular FormulaC11H17BrN6
Molecular Weight313.20 g/mol
Exact Mass312.07
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine
SMILESCCC(CC)N(CCBr)c1ccc2nnnn2n1
InChIInChI=1S/C11H17BrN6/c1-3-9(4-2)17(8-7-12)11-6-5-10-13-15-16-18(10)14-11/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyJKZCCPLDVROZBC-UHFFFAOYSA-N
XLogP1.91
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine (CID 80680191) is N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine is CCC(CC)N(CCBr)c1ccc2nnnn2n1.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine?
The InChIKey is JKZCCPLDVROZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN6/c1-3-9(4-2)17(8-7-12)11-6-5-10-13-15-16-18(10)14-11/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine?
N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine has a molecular weight of 313.20 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yltetrazolo[1,5-b]pyridazin-6-amine is sourced from PubChem (CID 80680191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).