3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride

C14H21BrCl2N2O2 — CID 68982058

IUPAC3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)O)cc2Br)CC(C)N1.Cl.Cl
InChIInChI=1S/C14H19BrN2O2.2ClH/c1-9-6-17(7-10(2)16-9)8-12-4-3-11(14(18)19)5-13(12)15;;/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19);2*1H
InChIKeyKYSKXSQMANWEJD-UHFFFAOYSA-N
MW400.14 g/mol
LogP3.17
Rot. Bonds3

About 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride

3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride (PubChem CID 68982058) has the molecular formula C14H21BrCl2N2O2 and a molecular weight of 400.14 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
PubChem CID68982058
Molecular FormulaC14H21BrCl2N2O2
Molecular Weight400.14 g/mol
Exact Mass398.02
IUPAC Name3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)O)cc2Br)CC(C)N1.Cl.Cl
InChIInChI=1S/C14H19BrN2O2.2ClH/c1-9-6-17(7-10(2)16-9)8-12-4-3-11(14(18)19)5-13(12)15;;/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19);2*1H
InChIKeyKYSKXSQMANWEJD-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.14
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The IUPAC name of 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride (CID 68982058) is 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride is CC1CN(Cc2ccc(C(=O)O)cc2Br)CC(C)N1.Cl.Cl.
What is the InChIKey of 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
The InChIKey is KYSKXSQMANWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2.2ClH/c1-9-6-17(7-10(2)16-9)8-12-4-3-11(14(18)19)5-13(12)15;;/h3-5,9-10,16H,6-8H2,1-2H3,(H,18,19);2*1H.
What are the key properties of 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride?
3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride has a molecular weight of 400.14 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,5-dimethylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 68982058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).