1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine

C15H18BrN3O — CID 82701523

IUPAC1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine
SMILESBrCCOC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C15H18BrN3O/c16-7-10-20-13-5-8-19(9-6-13)15-14-4-2-1-3-12(14)11-17-18-15/h1-4,11,13H,5-10H2
InChIKeyLELJMNVYUBJRCI-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.01
Rot. Bonds4

About 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine

1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine (PubChem CID 82701523) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine
PubChem CID82701523
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine
SMILESBrCCOC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C15H18BrN3O/c16-7-10-20-13-5-8-19(9-6-13)15-14-4-2-1-3-12(14)11-17-18-15/h1-4,11,13H,5-10H2
InChIKeyLELJMNVYUBJRCI-UHFFFAOYSA-N
XLogP3.01
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-phthalazin-1-ylpiperidin-4-yl)methanol;hydrochloride
CID 140971986
2-(1-phthalazin-1-ylpiperidin-4-yl)ethanamine
CID 62587804
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
2-(1-isoquinolin-1-ylpiperidin-4-yl)oxyethanol
CID 82691067
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981
3-bromo-2-[4-(2-bromoethoxy)piperidin-1-yl]pyridine
CID 82701136
1-(4-piperidin-1-ylpiperidin-1-yl)phthalazine
CID 155230081
2-[4-(2-bromoethoxy)piperidin-1-yl]-3-chloropyridine
CID 82701521
2-(1-phthalazin-1-ylpyrrolidin-3-yl)ethanol
CID 114799546
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]phthalazine
CID 80671524
3-[(1-phthalazin-1-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944881
1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]phthalazine
CID 97329750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine?
The IUPAC name of 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine (CID 82701523) is 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine.
What is the SMILES notation for 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine?
The canonical SMILES for 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine is BrCCOC1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine?
The InChIKey is LELJMNVYUBJRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-7-10-20-13-5-8-19(9-6-13)15-14-4-2-1-3-12(14)11-17-18-15/h1-4,11,13H,5-10H2.
What are the key properties of 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine?
1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine has a molecular weight of 336.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethoxy)piperidin-1-yl]phthalazine is sourced from PubChem (CID 82701523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).