2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide

C13H18BrN3O — CID 114893915

IUPAC2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
SMILESNCC1CCCN(c2ccc(Br)cc2C(N)=O)C1
InChIInChI=1S/C13H18BrN3O/c14-10-3-4-12(11(6-10)13(16)18)17-5-1-2-9(7-15)8-17/h3-4,6,9H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyMGFQDTVIJCHZOS-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.72
Rot. Bonds3

About 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide

2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide (PubChem CID 114893915) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
PubChem CID114893915
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
SMILESNCC1CCCN(c2ccc(Br)cc2C(N)=O)C1
InChIInChI=1S/C13H18BrN3O/c14-10-3-4-12(11(6-10)13(16)18)17-5-1-2-9(7-15)8-17/h3-4,6,9H,1-2,5,7-8,15H2,(H2,16,18)
InChIKeyMGFQDTVIJCHZOS-UHFFFAOYSA-N
XLogP1.72
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide?
The IUPAC name of 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide (CID 114893915) is 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide.
What is the SMILES notation for 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide?
The canonical SMILES for 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide is NCC1CCCN(c2ccc(Br)cc2C(N)=O)C1.
What is the InChIKey of 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide?
The InChIKey is MGFQDTVIJCHZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-10-3-4-12(11(6-10)13(16)18)17-5-1-2-9(7-15)8-17/h3-4,6,9H,1-2,5,7-8,15H2,(H2,16,18).
What are the key properties of 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide?
2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide has a molecular weight of 312.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide is sourced from PubChem (CID 114893915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).