4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide

C12H16BrN3O2 — CID 83102348

IUPAC4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1Cc1c(N)cccc1Br
InChIInChI=1S/C12H16BrN3O2/c13-9-2-1-3-10(14)8(9)6-16-4-5-18-7-11(16)12(15)17/h1-3,11H,4-7,14H2,(H2,15,17)
InChIKeyLQLSVJBMHAQRAQ-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.72
Rot. Bonds3

About 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide

4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide (PubChem CID 83102348) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide
PubChem CID83102348
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1Cc1c(N)cccc1Br
InChIInChI=1S/C12H16BrN3O2/c13-9-2-1-3-10(14)8(9)6-16-4-5-18-7-11(16)12(15)17/h1-3,11H,4-7,14H2,(H2,15,17)
InChIKeyLQLSVJBMHAQRAQ-UHFFFAOYSA-N
XLogP0.72
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(aminomethyl)phenyl]methyl]morpholine-3-carboxamide
CID 83101444
4-[(2-amino-6-fluorophenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 83106086
4-[(6-chloropyridazin-3-yl)methyl]morpholine-3-carboxamide
CID 104513819
5-[(3-carbamoylmorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 83095889
4-[(2-amino-4-carbamoylphenyl)methyl]morpholine-3-carboxamide
CID 83101795
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
4-(pyridin-4-ylmethyl)morpholine-3-carboxamide
CID 132970427
4-[[2-bromo-4-(hydrazinecarbonyl)phenyl]methyl]morpholine-3-carboxamide
CID 102774750
4-[(2-amino-4-pyridinyl)methyl]morpholine-3-carboxamide
CID 83095376
4-[(5-amino-2-chlorophenyl)methyl]morpholine-3-carboxamide
CID 83102235
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
CID 83092917
4-[(5-aminoquinolin-8-yl)methyl]morpholine-3-carboxamide
CID 83096763

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide?
The IUPAC name of 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide (CID 83102348) is 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide.
What is the SMILES notation for 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide?
The canonical SMILES for 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide is NC(=O)C1COCCN1Cc1c(N)cccc1Br.
What is the InChIKey of 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide?
The InChIKey is LQLSVJBMHAQRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-9-2-1-3-10(14)8(9)6-16-4-5-18-7-11(16)12(15)17/h1-3,11H,4-7,14H2,(H2,15,17).
What are the key properties of 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide?
4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-bromophenyl)methyl]morpholine-3-carboxamide is sourced from PubChem (CID 83102348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).