(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate

C13H16Br2N2O2 — CID 55179230

IUPAC(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
SMILESCN1CCC(OC(=O)c2cc(Br)cc(Br)c2N)CC1
InChIInChI=1S/C13H16Br2N2O2/c1-17-4-2-9(3-5-17)19-13(18)10-6-8(14)7-11(15)12(10)16/h6-7,9H,2-5,16H2,1H3
InChIKeyXYZKYXYCAFPUAN-UHFFFAOYSA-N
MW392.09 g/mol
LogP3.04
Rot. Bonds2

About (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate

(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate (PubChem CID 55179230) has the molecular formula C13H16Br2N2O2 and a molecular weight of 392.09 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
PubChem CID55179230
Molecular FormulaC13H16Br2N2O2
Molecular Weight392.09 g/mol
Exact Mass389.96
IUPAC Name(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
SMILESCN1CCC(OC(=O)c2cc(Br)cc(Br)c2N)CC1
InChIInChI=1S/C13H16Br2N2O2/c1-17-4-2-9(3-5-17)19-13(18)10-6-8(14)7-11(15)12(10)16/h6-7,9H,2-5,16H2,1H3
InChIKeyXYZKYXYCAFPUAN-UHFFFAOYSA-N
XLogP3.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate (CID 55179230) is (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate is CN1CCC(OC(=O)c2cc(Br)cc(Br)c2N)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The InChIKey is XYZKYXYCAFPUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O2/c1-17-4-2-9(3-5-17)19-13(18)10-6-8(14)7-11(15)12(10)16/h6-7,9H,2-5,16H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
(1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate has a molecular weight of 392.09 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 55179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).