2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid

C15H16BrN3O2 — CID 154746793

IUPAC2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid
SMILESCN(CCc1cnccn1)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O2/c1-19(8-5-13-10-17-6-7-18-13)14(15(20)21)11-3-2-4-12(16)9-11/h2-4,6-7,9-10,14H,5,8H2,1H3,(H,20,21)
InChIKeyDDELFVCUVRIKTL-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.54
Rot. Bonds6

About 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid

2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid (PubChem CID 154746793) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid
PubChem CID154746793
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid
SMILESCN(CCc1cnccn1)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O2/c1-19(8-5-13-10-17-6-7-18-13)14(15(20)21)11-3-2-4-12(16)9-11/h2-4,6-7,9-10,14H,5,8H2,1H3,(H,20,21)
InChIKeyDDELFVCUVRIKTL-UHFFFAOYSA-N
XLogP2.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid (CID 154746793) is 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid is CN(CCc1cnccn1)C(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid?
The InChIKey is DDELFVCUVRIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-19(8-5-13-10-17-6-7-18-13)14(15(20)21)11-3-2-4-12(16)9-11/h2-4,6-7,9-10,14H,5,8H2,1H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid?
2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid has a molecular weight of 350.22 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[methyl(2-pyrazin-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 154746793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).