1-[cinnolin-4-yl(methyl)amino]butan-2-ol

C13H17N3O — CID 102548523

IUPAC1-[cinnolin-4-yl(methyl)amino]butan-2-ol
SMILESCCC(O)CN(C)c1cnnc2ccccc12
InChIInChI=1S/C13H17N3O/c1-3-10(17)9-16(2)13-8-14-15-12-7-5-4-6-11(12)13/h4-8,10,17H,3,9H2,1-2H3
InChIKeyHGBQAQIFEFQGJG-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.84
Rot. Bonds4

About 1-[cinnolin-4-yl(methyl)amino]butan-2-ol

1-[cinnolin-4-yl(methyl)amino]butan-2-ol (PubChem CID 102548523) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[cinnolin-4-yl(methyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[cinnolin-4-yl(methyl)amino]butan-2-ol
PubChem CID102548523
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[cinnolin-4-yl(methyl)amino]butan-2-ol
SMILESCCC(O)CN(C)c1cnnc2ccccc12
InChIInChI=1S/C13H17N3O/c1-3-10(17)9-16(2)13-8-14-15-12-7-5-4-6-11(12)13/h4-8,10,17H,3,9H2,1-2H3
InChIKeyHGBQAQIFEFQGJG-UHFFFAOYSA-N
XLogP1.84
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cinnolin-4-yl(methyl)amino]butan-2-ol?
The IUPAC name of 1-[cinnolin-4-yl(methyl)amino]butan-2-ol (CID 102548523) is 1-[cinnolin-4-yl(methyl)amino]butan-2-ol.
What is the SMILES notation for 1-[cinnolin-4-yl(methyl)amino]butan-2-ol?
The canonical SMILES for 1-[cinnolin-4-yl(methyl)amino]butan-2-ol is CCC(O)CN(C)c1cnnc2ccccc12.
What is the InChIKey of 1-[cinnolin-4-yl(methyl)amino]butan-2-ol?
The InChIKey is HGBQAQIFEFQGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-10(17)9-16(2)13-8-14-15-12-7-5-4-6-11(12)13/h4-8,10,17H,3,9H2,1-2H3.
What are the key properties of 1-[cinnolin-4-yl(methyl)amino]butan-2-ol?
1-[cinnolin-4-yl(methyl)amino]butan-2-ol has a molecular weight of 231.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cinnolin-4-yl(methyl)amino]butan-2-ol is sourced from PubChem (CID 102548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).