2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol

C13H17N3O — CID 61362219

IUPAC2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol
SMILESCc1nnc(NCC(C)CO)c2ccccc12
InChIInChI=1S/C13H17N3O/c1-9(8-17)7-14-13-12-6-4-3-5-11(12)10(2)15-16-13/h3-6,9,17H,7-8H2,1-2H3,(H,14,16)
InChIKeySJXZQZDGAHWLLN-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol

2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol (PubChem CID 61362219) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol
PubChem CID61362219
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol
SMILESCc1nnc(NCC(C)CO)c2ccccc12
InChIInChI=1S/C13H17N3O/c1-9(8-17)7-14-13-12-6-4-3-5-11(12)10(2)15-16-13/h3-6,9,17H,7-8H2,1-2H3,(H,14,16)
InChIKeySJXZQZDGAHWLLN-UHFFFAOYSA-N
XLogP1.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol?
The IUPAC name of 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol (CID 61362219) is 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol?
The canonical SMILES for 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol is Cc1nnc(NCC(C)CO)c2ccccc12.
What is the InChIKey of 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol?
The InChIKey is SJXZQZDGAHWLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(8-17)7-14-13-12-6-4-3-5-11(12)10(2)15-16-13/h3-6,9,17H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol?
2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphthalazin-1-yl)amino]propan-1-ol is sourced from PubChem (CID 61362219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).