2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol

C12H15N3O2 — CID 65314332

IUPAC2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol
SMILESCc1nnc(NC(CO)CO)c2ccccc12
InChIInChI=1S/C12H15N3O2/c1-8-10-4-2-3-5-11(10)12(15-14-8)13-9(6-16)7-17/h2-5,9,16-17H,6-7H2,1H3,(H,13,15)
InChIKeyAQUMWRZZJYRPKB-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.70
Rot. Bonds4

About 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol

2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol (PubChem CID 65314332) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol
PubChem CID65314332
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol
SMILESCc1nnc(NC(CO)CO)c2ccccc12
InChIInChI=1S/C12H15N3O2/c1-8-10-4-2-3-5-11(10)12(15-14-8)13-9(6-16)7-17/h2-5,9,16-17H,6-7H2,1H3,(H,13,15)
InChIKeyAQUMWRZZJYRPKB-UHFFFAOYSA-N
XLogP0.70
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol (CID 65314332) is 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol is Cc1nnc(NC(CO)CO)c2ccccc12.
What is the InChIKey of 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol?
The InChIKey is AQUMWRZZJYRPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-10-4-2-3-5-11(10)12(15-14-8)13-9(6-16)7-17/h2-5,9,16-17H,6-7H2,1H3,(H,13,15).
What are the key properties of 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol?
2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol has a molecular weight of 233.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphthalazin-1-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65314332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).