4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide

C13H18BrN3O2 — CID 83106146

IUPAC4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-5-4-17(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyRGUFKPMNEQDDPY-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.86
Rot. Bonds3

About 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide

4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide (PubChem CID 83106146) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide
PubChem CID83106146
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1c1ccc(CN)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-5-4-17(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyRGUFKPMNEQDDPY-UHFFFAOYSA-N
XLogP0.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide (CID 83106146) is 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1c1ccc(CN)cc1Br.
What is the InChIKey of 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is RGUFKPMNEQDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-5-4-17(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12H,4-5,7-8,15H2,1H3,(H,16,18).
What are the key properties of 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide?
4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-bromophenyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83106146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).