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

C17H17N3O — CID 6405448

IUPAC3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol
SMILESOCCCNc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C17H17N3O/c21-12-6-11-18-17-15-10-5-4-9-14(15)16(19-20-17)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,18,20)
InChIKeyAJUWJLXNPOAYIP-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.09
Rot. Bonds5

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

3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol (PubChem CID 6405448) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol
PubChem CID6405448
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol
SMILESOCCCNc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C17H17N3O/c21-12-6-11-18-17-15-10-5-4-9-14(15)16(19-20-17)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,18,20)
InChIKeyAJUWJLXNPOAYIP-UHFFFAOYSA-N
XLogP3.09
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.09
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-phenylphthalazin-1-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol (CID 6405448) is 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol is OCCCNc1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol?
The InChIKey is AJUWJLXNPOAYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c21-12-6-11-18-17-15-10-5-4-9-14(15)16(19-20-17)13-7-2-1-3-8-13/h1-5,7-10,21H,6,11-12H2,(H,18,20).
What are the key properties of 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol?
3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol has a molecular weight of 279.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylphthalazin-1-yl)amino]propan-1-ol is sourced from PubChem (CID 6405448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).