4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid

C16H23BrNO2+ — CID 156686957

IUPAC4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)CCC[N+]1(Cc2ccccc2Br)CCCCC1
InChIInChI=1S/C16H22BrNO2/c17-15-8-3-2-7-14(15)13-18(10-4-1-5-11-18)12-6-9-16(19)20/h2-3,7-8H,1,4-6,9-13H2/p+1
InChIKeyFONUAFFUZXTLQF-UHFFFAOYSA-O
MW341.27 g/mol
LogP3.81
Rot. Bonds6

About 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid

4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid (PubChem CID 156686957) has the molecular formula C16H23BrNO2+ and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
PubChem CID156686957
Molecular FormulaC16H23BrNO2+
Molecular Weight341.27 g/mol
Exact Mass340.09
IUPAC Name4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
SMILESO=C(O)CCC[N+]1(Cc2ccccc2Br)CCCCC1
InChIInChI=1S/C16H22BrNO2/c17-15-8-3-2-7-14(15)13-18(10-4-1-5-11-18)12-6-9-16(19)20/h2-3,7-8H,1,4-6,9-13H2/p+1
InChIKeyFONUAFFUZXTLQF-UHFFFAOYSA-O
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(2,4-dichlorophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
CID 156686950
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate
CID 156686944
3-[(2-bromophenyl)methyl-cyclopentylamino]propanoic acid
CID 119994881
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
CID 75428748
3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
CID 115729925
4-(3-bromo-2-fluorophenyl)butanoic acid
CID 83735555
3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
CID 122018494
2-(2-bromophenyl)acetyl bromide
CID 87290551
4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid
CID 162196024
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61420483
4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
CID 54875215

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The IUPAC name of 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid (CID 156686957) is 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The canonical SMILES for 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid is O=C(O)CCC[N+]1(Cc2ccccc2Br)CCCCC1.
What is the InChIKey of 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
The InChIKey is FONUAFFUZXTLQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22BrNO2/c17-15-8-3-2-7-14(15)13-18(10-4-1-5-11-18)12-6-9-16(19)20/h2-3,7-8H,1,4-6,9-13H2/p+1.
What are the key properties of 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid?
4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid has a molecular weight of 341.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid is sourced from PubChem (CID 156686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).