4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine

C16H23N4O+ — CID 7830964

IUPAC4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine
SMILESCc1nnc(NCCC[NH+]2CCOCC2)c2ccccc12
InChIInChI=1S/C16H22N4O/c1-13-14-5-2-3-6-15(14)16(19-18-13)17-7-4-8-20-9-11-21-12-10-20/h2-3,5-6H,4,7-12H2,1H3,(H,17,19)/p+1
InChIKeyNCZIJQPABUMGJS-UHFFFAOYSA-O
MW287.39 g/mol
LogP0.66
Rot. Bonds5

About 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine

4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine (PubChem CID 7830964) has the molecular formula C16H23N4O+ and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine
PubChem CID7830964
Molecular FormulaC16H23N4O+
Molecular Weight287.39 g/mol
Exact Mass287.19
IUPAC Name4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine
SMILESCc1nnc(NCCC[NH+]2CCOCC2)c2ccccc12
InChIInChI=1S/C16H22N4O/c1-13-14-5-2-3-6-15(14)16(19-18-13)17-7-4-8-20-9-11-21-12-10-20/h2-3,5-6H,4,7-12H2,1H3,(H,17,19)/p+1
InChIKeyNCZIJQPABUMGJS-UHFFFAOYSA-O
XLogP0.66
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine?
The IUPAC name of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine (CID 7830964) is 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine?
The canonical SMILES for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine is Cc1nnc(NCCC[NH+]2CCOCC2)c2ccccc12.
What is the InChIKey of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine?
The InChIKey is NCZIJQPABUMGJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O/c1-13-14-5-2-3-6-15(14)16(19-18-13)17-7-4-8-20-9-11-21-12-10-20/h2-3,5-6H,4,7-12H2,1H3,(H,17,19)/p+1.
What are the key properties of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine?
4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine has a molecular weight of 287.39 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine is sourced from PubChem (CID 7830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).