2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate

C15H21Br2N2O2+ — CID 167315823

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate
SMILESCC(C)(OC(=O)c1cc(Br)cc(Br)c1N)C1CC[NH2+]CC1
InChIInChI=1S/C15H20Br2N2O2/c1-15(2,9-3-5-19-6-4-9)21-14(20)11-7-10(16)8-12(17)13(11)18/h7-9,19H,3-6,18H2,1-2H3/p+1
InChIKeyAZZHUAHJKMBRPO-UHFFFAOYSA-O
MW421.15 g/mol
LogP2.70
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate (PubChem CID 167315823) has the molecular formula C15H21Br2N2O2+ and a molecular weight of 421.15 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate
PubChem CID167315823
Molecular FormulaC15H21Br2N2O2+
Molecular Weight421.15 g/mol
Exact Mass419.00
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate
SMILESCC(C)(OC(=O)c1cc(Br)cc(Br)c1N)C1CC[NH2+]CC1
InChIInChI=1S/C15H20Br2N2O2/c1-15(2,9-3-5-19-6-4-9)21-14(20)11-7-10(16)8-12(17)13(11)18/h7-9,19H,3-6,18H2,1-2H3/p+1
InChIKeyAZZHUAHJKMBRPO-UHFFFAOYSA-O
XLogP2.70
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.15
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate (CID 167315823) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate is CC(C)(OC(=O)c1cc(Br)cc(Br)c1N)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate?
The InChIKey is AZZHUAHJKMBRPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20Br2N2O2/c1-15(2,9-3-5-19-6-4-9)21-14(20)11-7-10(16)8-12(17)13(11)18/h7-9,19H,3-6,18H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate has a molecular weight of 421.15 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 167315823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).