3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol

C18H19N3O — CID 6405329

IUPAC3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol
SMILESCc1ccc(-c2nnc(NCCCO)c3ccccc23)cc1
InChIInChI=1S/C18H19N3O/c1-13-7-9-14(10-8-13)17-15-5-2-3-6-16(15)18(21-20-17)19-11-4-12-22/h2-3,5-10,22H,4,11-12H2,1H3,(H,19,21)
InChIKeyNDPZCPKPGBVIQY-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.40
Rot. Bonds5

About 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol

3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol (PubChem CID 6405329) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol
PubChem CID6405329
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol
SMILESCc1ccc(-c2nnc(NCCCO)c3ccccc23)cc1
InChIInChI=1S/C18H19N3O/c1-13-7-9-14(10-8-13)17-15-5-2-3-6-16(15)18(21-20-17)19-11-4-12-22/h2-3,5-10,22H,4,11-12H2,1H3,(H,19,21)
InChIKeyNDPZCPKPGBVIQY-UHFFFAOYSA-N
XLogP3.40
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.40
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 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol (CID 6405329) is 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol is Cc1ccc(-c2nnc(NCCCO)c3ccccc23)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol?
The InChIKey is NDPZCPKPGBVIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-13-7-9-14(10-8-13)17-15-5-2-3-6-16(15)18(21-20-17)19-11-4-12-22/h2-3,5-10,22H,4,11-12H2,1H3,(H,19,21).
What are the key properties of 3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol?
3-[[4-(4-methylphenyl)phthalazin-1-yl]amino]propan-1-ol has a molecular weight of 293.37 g/mol, XLogP of 3.40, 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]propan-1-ol is sourced from PubChem (CID 6405329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).