2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol

C21H17N3O2 — CID 135426072

IUPAC2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
SMILESCOc1ccc(-c2nnc(Nc3ccccc3O)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O2/c1-26-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)21(24-23-20)22-18-8-4-5-9-19(18)25/h2-13,25H,1H3,(H,22,24)
InChIKeyAXYNCFYVVYMKSK-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.75
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol

2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol (PubChem CID 135426072) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
PubChem CID135426072
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
SMILESCOc1ccc(-c2nnc(Nc3ccccc3O)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O2/c1-26-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)21(24-23-20)22-18-8-4-5-9-19(18)25/h2-13,25H,1H3,(H,22,24)
InChIKeyAXYNCFYVVYMKSK-UHFFFAOYSA-N
XLogP4.75
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-4-methylphthalazin-1-amine
CID 3124064
3-{[(1Z)-4-(4-hydroxyphenyl)phthalazin-1(2H)-ylidene]amino}phenol
CID 1419264
4-(4-ethoxyphenyl)-N-(4-methylphenyl)phthalazin-1-amine
CID 6407032
4-(4-((4-Methoxyphenyl)amino)phthalazin-1-yl)phenol
CID 1394168
N-(4-{[4-(4-hydroxyphenyl)phthalazin-1-yl]amino}phenyl)acetamide
CID 1419995
4-(4-methoxyphenyl)-N-phenylphthalazin-1-amine
CID 5494639
4-(4-(Phenylamino)phthalazin-1-yl)phenol
CID 1416233
4-(4-methoxyphenyl)-N-(4-methylphenyl)-1-phthalazinamine
CID 5494638
1-(4-Methoxyphenyl)-4-(morpholin-4-yl)phthalazine
CID 6401297
N-(3-methylphenyl)-4-[4-(prop-2-yn-1-yloxy)phenyl]phthalazin-1-amine
CID 6407333
4-(4-methoxyphenyl)-N-(3-methylphenyl)phthalazin-1-amine
CID 17129186
N-(4-methoxyphenyl)-N-methyl-4-phenylphthalazin-1-amine
CID 71540053

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol (CID 135426072) is 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol is COc1ccc(-c2nnc(Nc3ccccc3O)c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol?
The InChIKey is AXYNCFYVVYMKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-26-15-12-10-14(11-13-15)20-16-6-2-3-7-17(16)21(24-23-20)22-18-8-4-5-9-19(18)25/h2-13,25H,1H3,(H,22,24).
What are the key properties of 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol?
2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol has a molecular weight of 343.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 135426072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).