2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid

C14H19BrN2O2 — CID 84607962

IUPAC2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
SMILESCc1cc(N2CCN(C)CC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16(2)9-12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyGWWWVFJVAVLYGR-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.35
Rot. Bonds3

About 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid

2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid (PubChem CID 84607962) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
PubChem CID84607962
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
SMILESCc1cc(N2CCN(C)CC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16(2)9-12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyGWWWVFJVAVLYGR-UHFFFAOYSA-N
XLogP2.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid (CID 84607962) is 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid is Cc1cc(N2CCN(C)CC2CC(=O)O)ccc1Br.
What is the InChIKey of 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid?
The InChIKey is GWWWVFJVAVLYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-7-11(3-4-13(10)15)17-6-5-16(2)9-12(17)8-14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid?
2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 84607962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).