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

C15H16ClN3O2 — CID 138003993

IUPAC2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cnccn1)Cc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C15H16ClN3O2/c1-19(8-5-12-9-17-6-7-18-12)10-11-3-2-4-13(14(11)16)15(20)21/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21)
InChIKeyXJDSRZXKEDUAMW-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.50
Rot. Bonds6

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

2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 138003993) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
PubChem CID138003993
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cnccn1)Cc1cccc(C(=O)O)c1Cl
InChIInChI=1S/C15H16ClN3O2/c1-19(8-5-12-9-17-6-7-18-12)10-11-3-2-4-13(14(11)16)15(20)21/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21)
InChIKeyXJDSRZXKEDUAMW-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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Related Compounds

US10752596, Example 27
CID 138532478
5-(N-methyl-N-m-chlorobenzylamino)-pyridine-2-carboxylic acid
CID 12640200
US10752596, Example 31
CID 138532481
2-Chloro-5-(pyridin-2-yl)benzoic acid
CID 57422926
3-[6-[(1-Propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120262
3-[6-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120263
3-[5-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120265
3-(Pyrazin-2-yl)benzoic acid
CID 22317905
2-{[(2-Chloro-6-fluorobenzyl)(ethyl)amino]methyl}nicotinic acid
CID 50951320
3-Chloro-2-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid
CID 136550667
2-chloro-3-[[(3S)-3-(triazol-1-yl)piperidin-1-yl]methyl]benzoic acid
CID 164632515
2-Fluoro-5-(pyrazin-2-yl)benzoic acid
CID 63968156

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid (CID 138003993) is 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid is CN(CCc1cnccn1)Cc1cccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is XJDSRZXKEDUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-19(8-5-12-9-17-6-7-18-12)10-11-3-2-4-13(14(11)16)15(20)21/h2-4,6-7,9H,5,8,10H2,1H3,(H,20,21).
What are the key properties of 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid?
2-chloro-3-[[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 2-chloro-3-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 138003993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).