2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride

C21H26ClN3O — CID 6410582

IUPAC2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1nnc(Cc2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C21H25N3O.ClH/c1-3-24(4-2)14-15-25-21-19-13-9-8-12-18(19)20(22-23-21)16-17-10-6-5-7-11-17;/h5-13H,3-4,14-16H2,1-2H3;1H
InChIKeyACBZHHHXKYRRTG-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.36
Rot. Bonds8

About 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride

2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride (PubChem CID 6410582) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride
PubChem CID6410582
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride
SMILESCCN(CC)CCOc1nnc(Cc2ccccc2)c2ccccc12.Cl
InChIInChI=1S/C21H25N3O.ClH/c1-3-24(4-2)14-15-25-21-19-13-9-8-12-18(19)20(22-23-21)16-17-10-6-5-7-11-17;/h5-13H,3-4,14-16H2,1-2H3;1H
InChIKeyACBZHHHXKYRRTG-UHFFFAOYSA-N
XLogP4.36
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride?
The IUPAC name of 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride (CID 6410582) is 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride.
What is the SMILES notation for 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride?
The canonical SMILES for 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride is CCN(CC)CCOc1nnc(Cc2ccccc2)c2ccccc12.Cl.
What is the InChIKey of 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride?
The InChIKey is ACBZHHHXKYRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.ClH/c1-3-24(4-2)14-15-25-21-19-13-9-8-12-18(19)20(22-23-21)16-17-10-6-5-7-11-17;/h5-13H,3-4,14-16H2,1-2H3;1H.
What are the key properties of 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride?
2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride has a molecular weight of 371.91 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylphthalazin-1-yl)oxy-N,N-diethylethanamine;hydrochloride is sourced from PubChem (CID 6410582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).