2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid

C14H19BrN2O2 — CID 62312271

IUPAC2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(14(18)19)17-8-6-16(7-9-17)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyGMFZTCMGMMCMSK-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.04
Rot. Bonds4

About 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 62312271) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID62312271
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(14(18)19)17-8-6-16(7-9-17)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3,(H,18,19)
InChIKeyGMFZTCMGMMCMSK-UHFFFAOYSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46514218
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 65062356
2-[4-(3-phenylbutyl)piperazin-1-yl]propanoic acid
CID 65062408
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 66413194
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propanoic acid
CID 83094609
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
1-[(2-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid (CID 62312271) is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is GMFZTCMGMMCMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11(14(18)19)17-8-6-16(7-9-17)10-12-4-2-3-5-13(12)15/h2-5,11H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 327.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62312271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).