2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid

C14H19BrN2O2 — CID 84607841

IUPAC2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
SMILESCc1cc(Br)ccc1N1CC(C)NC(CC(=O)O)C1
InChIInChI=1S/C14H19BrN2O2/c1-9-5-11(15)3-4-13(9)17-7-10(2)16-12(8-17)6-14(18)19/h3-5,10,12,16H,6-8H2,1-2H3,(H,18,19)
InChIKeyHRXSIGQVZLQXKT-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid

2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid (PubChem CID 84607841) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
PubChem CID84607841
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
SMILESCc1cc(Br)ccc1N1CC(C)NC(CC(=O)O)C1
InChIInChI=1S/C14H19BrN2O2/c1-9-5-11(15)3-4-13(9)17-7-10(2)16-12(8-17)6-14(18)19/h3-5,10,12,16H,6-8H2,1-2H3,(H,18,19)
InChIKeyHRXSIGQVZLQXKT-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-bromo-2-methylphenyl)-5-methylpiperazin-2-yl]acetic acid
CID 84607934
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
CID 117009374
2-[(2S,6S)-4-benzoyl-6-methylpiperazin-2-yl]acetic acid
CID 176721285
2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011288
4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one
CID 84607052
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
CID 117011802
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
CID 117025606
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid (CID 84607841) is 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid is Cc1cc(Br)ccc1N1CC(C)NC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid?
The InChIKey is HRXSIGQVZLQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-5-11(15)3-4-13(9)17-7-10(2)16-12(8-17)6-14(18)19/h3-5,10,12,16H,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid?
2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 84607841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).