3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid

C15H16ClN3O2 — CID 136550667

IUPAC3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cnccn1)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H16ClN3O2/c1-19(8-5-11-9-17-6-7-18-11)10-13-12(15(20)21)3-2-4-14(13)16/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21)
InChIKeyFPBZBBUEJZMURN-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.50
Rot. Bonds6

About 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid

3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 136550667) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
PubChem CID136550667
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cnccn1)Cc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C15H16ClN3O2/c1-19(8-5-11-9-17-6-7-18-11)10-13-12(15(20)21)3-2-4-14(13)16/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21)
InChIKeyFPBZBBUEJZMURN-UHFFFAOYSA-N
XLogP2.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid (CID 136550667) is 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid is CN(CCc1cnccn1)Cc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is FPBZBBUEJZMURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-19(8-5-11-9-17-6-7-18-11)10-13-12(15(20)21)3-2-4-14(13)16/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21).
What are the key properties of 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid has a molecular weight of 305.77 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 136550667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).