N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine

C15H20BrN3 — CID 80679841

IUPACN-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine
SMILESCCC(CC)N(CCBr)c1nncc2ccccc12
InChIInChI=1S/C15H20BrN3/c1-3-13(4-2)19(10-9-16)15-14-8-6-5-7-12(14)11-17-18-15/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyGSDPUYDLUGUDTH-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.02
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine

N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine (PubChem CID 80679841) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine
PubChem CID80679841
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC NameN-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine
SMILESCCC(CC)N(CCBr)c1nncc2ccccc12
InChIInChI=1S/C15H20BrN3/c1-3-13(4-2)19(10-9-16)15-14-8-6-5-7-12(14)11-17-18-15/h5-8,11,13H,3-4,9-10H2,1-2H3
InChIKeyGSDPUYDLUGUDTH-UHFFFAOYSA-N
XLogP4.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ylphthalazin-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine (CID 80679841) is N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine is CCC(CC)N(CCBr)c1nncc2ccccc12.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine?
The InChIKey is GSDPUYDLUGUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-3-13(4-2)19(10-9-16)15-14-8-6-5-7-12(14)11-17-18-15/h5-8,11,13H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine?
N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine has a molecular weight of 322.25 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-ylphthalazin-1-amine is sourced from PubChem (CID 80679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).