4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid

C16H18N2O2 — CID 134080787

IUPAC4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid
SMILESCC(C)(C)C(c1ccc(C(=O)O)cc1)c1cnccn1
InChIInChI=1S/C16H18N2O2/c1-16(2,3)14(13-10-17-8-9-18-13)11-4-6-12(7-5-11)15(19)20/h4-10,14H,1-3H3,(H,19,20)
InChIKeyIZJCOUOIWQXQHK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.35
Rot. Bonds3

About 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid

4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid (PubChem CID 134080787) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid
PubChem CID134080787
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid
SMILESCC(C)(C)C(c1ccc(C(=O)O)cc1)c1cnccn1
InChIInChI=1S/C16H18N2O2/c1-16(2,3)14(13-10-17-8-9-18-13)11-4-6-12(7-5-11)15(19)20/h4-10,14H,1-3H3,(H,19,20)
InChIKeyIZJCOUOIWQXQHK-UHFFFAOYSA-N
XLogP3.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoate
CID 134080788
4-methoxy-3-(1-pyrazin-2-ylethoxy)benzoic acid
CID 117053846
2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidine-5-carboxylic acid
CID 134177592
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
CID 115044638
2,3,3-trimethyl-1-pyrazin-2-ylbutan-1-ol
CID 130506995
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
4-[dimethylamino(pyridin-4-yl)methyl]benzoic acid
CID 116908451
2-(dimethylamino)-2-pyrazin-2-ylacetic acid
CID 82408477
1-(4-tert-butylphenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 55085542
2-pyrazin-2-ylpropanamide
CID 21413230

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid?
The IUPAC name of 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid (CID 134080787) is 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid?
The canonical SMILES for 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid is CC(C)(C)C(c1ccc(C(=O)O)cc1)c1cnccn1.
What is the InChIKey of 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid?
The InChIKey is IZJCOUOIWQXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2,3)14(13-10-17-8-9-18-13)11-4-6-12(7-5-11)15(19)20/h4-10,14H,1-3H3,(H,19,20).
What are the key properties of 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid?
4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1-pyrazin-2-ylpropyl)benzoic acid is sourced from PubChem (CID 134080787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).