5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine

C13H25N3O2 — CID 167496514

IUPAC5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine
SMILESCC(C)(C)CCCC(=O)O.Cn1nccc1CN
InChIInChI=1S/C8H16O2.C5H9N3/c1-8(2,3)6-4-5-7(9)10;1-8-5(4-6)2-3-7-8/h4-6H2,1-3H3,(H,9,10);2-3H,4,6H2,1H3
InChIKeyDXLFHGLUVYGLJH-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.17
Rot. Bonds4

About 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine

5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine (PubChem CID 167496514) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine
PubChem CID167496514
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine
SMILESCC(C)(C)CCCC(=O)O.Cn1nccc1CN
InChIInChI=1S/C8H16O2.C5H9N3/c1-8(2,3)6-4-5-7(9)10;1-8-5(4-6)2-3-7-8/h4-6H2,1-3H3,(H,9,10);2-3H,4,6H2,1H3
InChIKeyDXLFHGLUVYGLJH-UHFFFAOYSA-N
XLogP2.17
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine?
The IUPAC name of 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine (CID 167496514) is 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine?
The canonical SMILES for 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine is CC(C)(C)CCCC(=O)O.Cn1nccc1CN.
What is the InChIKey of 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine?
The InChIKey is DXLFHGLUVYGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H9N3/c1-8(2,3)6-4-5-7(9)10;1-8-5(4-6)2-3-7-8/h4-6H2,1-3H3,(H,9,10);2-3H,4,6H2,1H3.
What are the key properties of 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine?
5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine has a molecular weight of 255.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexanoic acid;(2-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 167496514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).