2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid

C14H19BrN2O2 — CID 83979780

IUPAC2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1C
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(7-6-16(10)2)13(14(18)19)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,19)
InChIKeySDSBKCHAAGZPQV-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.21
Rot. Bonds3

About 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid

2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid (PubChem CID 83979780) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
PubChem CID83979780
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1C
InChIInChI=1S/C14H19BrN2O2/c1-10-9-17(7-6-16(10)2)13(14(18)19)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,19)
InChIKeySDSBKCHAAGZPQV-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
2-(3,4-diethoxyphenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid
CID 83979590
2-(3,4-dimethylpiperazin-1-yl)-2-thiophen-2-ylacetic acid
CID 83979331
2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 83977734
2-(3-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
CID 154746789
2-[(2R)-4-[(3-bromophenyl)-(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
CID 68931684
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
2-(3,4-dimethylpiperazin-1-yl)propanoic acid
CID 63609228
2-(3-bromophenyl)-2-[2-(methoxymethyl)-2-methylmorpholin-4-yl]acetic acid
CID 136555576
methyl (3S)-1-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 99850820
3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline
CID 63603446
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid (CID 83979780) is 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid is CC1CN(C(C(=O)O)c2cccc(Br)c2)CCN1C.
What is the InChIKey of 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid?
The InChIKey is SDSBKCHAAGZPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-9-17(7-6-16(10)2)13(14(18)19)11-4-3-5-12(15)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid?
2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid has a molecular weight of 327.22 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3,4-dimethylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83979780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).