4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide

C13H18BrN3O — CID 82809851

IUPAC4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
SMILESCC1CCN(c2ccc(C(N)=O)cc2Br)CC1N
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(13(16)18)6-10(12)14/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18)
InChIKeyNBTQBLWIWPXSLA-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.72
Rot. Bonds2

About 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide

4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide (PubChem CID 82809851) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide.

Molecular Properties

Compound Name4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
PubChem CID82809851
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide
SMILESCC1CCN(c2ccc(C(N)=O)cc2Br)CC1N
InChIInChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(13(16)18)6-10(12)14/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18)
InChIKeyNBTQBLWIWPXSLA-UHFFFAOYSA-N
XLogP1.72
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide?
The IUPAC name of 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide (CID 82809851) is 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide.
What is the SMILES notation for 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide?
The canonical SMILES for 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide is CC1CCN(c2ccc(C(N)=O)cc2Br)CC1N.
What is the InChIKey of 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide?
The InChIKey is NBTQBLWIWPXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-4-5-17(7-11(8)15)12-3-2-9(13(16)18)6-10(12)14/h2-3,6,8,11H,4-5,7,15H2,1H3,(H2,16,18).
What are the key properties of 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide?
4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide has a molecular weight of 312.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylpiperidin-1-yl)-3-bromobenzamide is sourced from PubChem (CID 82809851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).