1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine

C15H19BrN4 — CID 80671524

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
SMILESBrCCN1CCCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C15H19BrN4/c16-6-9-19-7-3-8-20(11-10-19)15-14-5-2-1-4-13(14)12-17-18-15/h1-2,4-5,12H,3,6-11H2
InChIKeyLGFSHTDEQJPHCP-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.54
Rot. Bonds3

About 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine (PubChem CID 80671524) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
PubChem CID80671524
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
SMILESBrCCN1CCCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C15H19BrN4/c16-6-9-19-7-3-8-20(11-10-19)15-14-5-2-1-4-13(14)12-17-18-15/h1-2,4-5,12H,3,6-11H2
InChIKeyLGFSHTDEQJPHCP-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine (CID 80671524) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine is BrCCN1CCCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine?
The InChIKey is LGFSHTDEQJPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c16-6-9-19-7-3-8-20(11-10-19)15-14-5-2-1-4-13(14)12-17-18-15/h1-2,4-5,12H,3,6-11H2.
What are the key properties of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine has a molecular weight of 335.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine is sourced from PubChem (CID 80671524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).