2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

C15H21BrN2O3 — CID 62311881

IUPAC2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O3/c1-11(15(19)20)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)21-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyFXUYQLYJKBIUMY-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.05
Rot. Bonds5

About 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 62311881) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID62311881
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O3/c1-11(15(19)20)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)21-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyFXUYQLYJKBIUMY-UHFFFAOYSA-N
XLogP2.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8997651
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid (CID 62311881) is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is COc1ccc(Br)cc1CN1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is FXUYQLYJKBIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-11(15(19)20)18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)21-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).