3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid

C18H17N3O2 — CID 82192890

IUPAC3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid
SMILESCc1ccc(-c2nnc(NCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-12-6-8-13(9-7-12)17-14-4-2-3-5-15(14)18(21-20-17)19-11-10-16(22)23/h2-9H,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNRJNEKUYKSBKPS-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.49
Rot. Bonds5

About 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid

3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid (PubChem CID 82192890) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid
PubChem CID82192890
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid
SMILESCc1ccc(-c2nnc(NCCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C18H17N3O2/c1-12-6-8-13(9-7-12)17-14-4-2-3-5-15(14)18(21-20-17)19-11-10-16(22)23/h2-9H,10-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyNRJNEKUYKSBKPS-UHFFFAOYSA-N
XLogP3.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
N-[4-(3,4-dimethylphenyl)phthalazin-1-yl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
CID 45042443
3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
N'-[4-(3,4-dimethylphenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191456
N'-[4-(4-fluorophenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191458
4-(5-methyl-3-pyridinyl)-N-propylphthalazin-1-amine
CID 115375506
2-[(4-methylphthalazin-1-yl)amino]acetic acid
CID 43419809
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
4-(4-methylphenyl)-N-[4-[4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenoxy]phenyl]phthalazin-1-amine
CID 3657451
3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propanoic acid
CID 7728857
N-(2-morpholin-4-ylethyl)-4-phenylphthalazin-1-amine
CID 6416457

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid (CID 82192890) is 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid is Cc1ccc(-c2nnc(NCCC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid?
The InChIKey is NRJNEKUYKSBKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-6-8-13(9-7-12)17-14-4-2-3-5-15(14)18(21-20-17)19-11-10-16(22)23/h2-9H,10-11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid?
3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propanoic acid is sourced from PubChem (CID 82192890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).