4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide

C13H18BrN3O — CID 114904376

IUPAC4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CC(C)OC(C)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-10(14)3-4-11(12)13(15)16/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16)
InChIKeyWJOOUWZZZFPVFW-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.35
Rot. Bonds2

About 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide

4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide (PubChem CID 114904376) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
PubChem CID114904376
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Br)cc1N1CC(C)OC(C)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-10(14)3-4-11(12)13(15)16/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16)
InChIKeyWJOOUWZZZFPVFW-UHFFFAOYSA-N
XLogP2.35
TPSA62.34 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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 43199936
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-bromobenzenecarboximidamide
CID 114904670
2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 107279407
5-chloro-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62493250
4-bromo-2-piperidin-1-ylbenzenecarboximidamide
CID 114904395
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
4-bromo-2-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 114904485
5-bromo-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 104982766
2-chloro-4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 55153583
5-bromo-2-(2,2,6-trimethylmorpholin-4-yl)benzenecarboximidamide
CID 114892979
4-bromo-2-(2,6-dimethyloxan-4-yl)oxybenzenecarboximidamide
CID 114904936
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 114904446

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide (CID 114904376) is 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Br)cc1N1CC(C)OC(C)C1.
What is the InChIKey of 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide?
The InChIKey is WJOOUWZZZFPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)12-5-10(14)3-4-11(12)13(15)16/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16).
What are the key properties of 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide?
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 114904376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).