2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid

C13H17BrN2O2 — CID 83979771

IUPAC2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1
InChIInChI=1S/C13H17BrN2O2/c1-9-8-16(6-5-15-9)12(13(17)18)10-3-2-4-11(14)7-10/h2-4,7,9,12,15H,5-6,8H2,1H3,(H,17,18)
InChIKeyZERJECXEKYZQNN-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.87
Rot. Bonds3

About 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid

2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83979771) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83979771
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1
InChIInChI=1S/C13H17BrN2O2/c1-9-8-16(6-5-15-9)12(13(17)18)10-3-2-4-11(14)7-10/h2-4,7,9,12,15H,5-6,8H2,1H3,(H,17,18)
InChIKeyZERJECXEKYZQNN-UHFFFAOYSA-N
XLogP1.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
(3R)-1-[(3-bromophenyl)-phenylmethyl]-3-methylpiperazine
CID 68931032
2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979683
2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979780
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
CID 154746789
2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
CID 83980090
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
1-[1-(3-bromophenyl)ethyl]-3-propan-2-ylpiperazine
CID 64953111
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
CID 136555576

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83979771) is 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid is CC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1.
What is the InChIKey of 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is ZERJECXEKYZQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-8-16(6-5-15-9)12(13(17)18)10-3-2-4-11(14)7-10/h2-4,7,9,12,15H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 313.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).