2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid

C14H19BrN2O2 — CID 84607969

IUPAC2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid
SMILESCC1CN(C)CC(CC(=O)O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-16(2)9-13(7-14(18)19)17(10)12-5-3-11(15)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyJLVPWMCAOMWTPQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.43
Rot. Bonds3

About 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid

2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid (PubChem CID 84607969) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid
PubChem CID84607969
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid
SMILESCC1CN(C)CC(CC(=O)O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O2/c1-10-8-16(2)9-13(7-14(18)19)17(10)12-5-3-11(15)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)
InChIKeyJLVPWMCAOMWTPQ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid (CID 84607969) is 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid is CC1CN(C)CC(CC(=O)O)N1c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid?
The InChIKey is JLVPWMCAOMWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-8-16(2)9-13(7-14(18)19)17(10)12-5-3-11(15)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid?
2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-4,6-dimethylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 84607969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).