4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide

C13H18BrN3O2 — CID 103350002

IUPAC4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-3-2-17(12)7-9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,15H2,1H3,(H,16,18)
InChIKeyVYIVGGORFGASCU-UHFFFAOYSA-N
MW328.21 g/mol
LogP0.98
Rot. Bonds3

About 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide

4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide (PubChem CID 103350002) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide
PubChem CID103350002
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-3-2-17(12)7-9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,15H2,1H3,(H,16,18)
InChIKeyVYIVGGORFGASCU-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 52
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 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide (CID 103350002) is 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1Cc1cc(N)cc(Br)c1.
What is the InChIKey of 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is VYIVGGORFGASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-13(18)12-8-19-3-2-17(12)7-9-4-10(14)6-11(15)5-9/h4-6,12H,2-3,7-8,15H2,1H3,(H,16,18).
What are the key properties of 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide?
4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromophenyl)methyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 103350002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).