N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine

C19H22N4 — CID 82191602

IUPACN'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine
SMILESCc1ccc(C)c(-c2nnc(NCCCN)c3ccccc23)c1
InChIInChI=1S/C19H22N4/c1-13-8-9-14(2)17(12-13)18-15-6-3-4-7-16(15)19(23-22-18)21-11-5-10-20/h3-4,6-9,12H,5,10-11,20H2,1-2H3,(H,21,23)
InChIKeyBNKNCXFJKQLTTH-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.67
Rot. Bonds5

About N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine

N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine (PubChem CID 82191602) has the molecular formula C19H22N4 and a molecular weight of 306.41 g/mol. Its IUPAC name is N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine
PubChem CID82191602
Molecular FormulaC19H22N4
Molecular Weight306.41 g/mol
Exact Mass306.18
IUPAC NameN'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine
SMILESCc1ccc(C)c(-c2nnc(NCCCN)c3ccccc23)c1
InChIInChI=1S/C19H22N4/c1-13-8-9-14(2)17(12-13)18-15-6-3-4-7-16(15)19(23-22-18)21-11-5-10-20/h3-4,6-9,12H,5,10-11,20H2,1-2H3,(H,21,23)
InChIKeyBNKNCXFJKQLTTH-UHFFFAOYSA-N
XLogP3.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.67
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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Related Compounds

N'-[4-(3,4-dimethylphenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191456
N'-(4-thiophen-2-ylphthalazin-1-yl)propane-1,3-diamine
CID 82191605
N'-[4-(4-fluorophenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191458
3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid
CID 82192890
N-butyl-4-methylphthalazin-1-amine
CID 43395112
4-(5-methyl-3-pyridinyl)-N-propylphthalazin-1-amine
CID 115375506
N'-(4-thiophen-2-ylphthalazin-1-yl)ethane-1,2-diamine
CID 82191464
N'-[5-(2-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224164
N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
CID 45042443
N-hexyl-4-methylphthalazin-1-amine
CID 60642126
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
2-[2-(2,5-dimethylphenyl)quinolin-4-yl]ethanamine
CID 91665334

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine (CID 82191602) is N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine is Cc1ccc(C)c(-c2nnc(NCCCN)c3ccccc23)c1.
What is the InChIKey of N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine?
The InChIKey is BNKNCXFJKQLTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4/c1-13-8-9-14(2)17(12-13)18-15-6-3-4-7-16(15)19(23-22-18)21-11-5-10-20/h3-4,6-9,12H,5,10-11,20H2,1-2H3,(H,21,23).
What are the key properties of N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine?
N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine has a molecular weight of 306.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,5-dimethylphenyl)phthalazin-1-yl]propane-1,3-diamine is sourced from PubChem (CID 82191602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).