2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide

C12H16BrN3O — CID 107279128

IUPAC2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOCC2C)cc1Br
InChIInChI=1S/C12H16BrN3O/c1-8-7-17-5-4-16(8)9-2-3-10(12(14)15)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H3,14,15)
InChIKeyUFCALJFFHBSDNA-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.96
Rot. Bonds2

About 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide

2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide (PubChem CID 107279128) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
PubChem CID107279128
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCOCC2C)cc1Br
InChIInChI=1S/C12H16BrN3O/c1-8-7-17-5-4-16(8)9-2-3-10(12(14)15)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H3,14,15)
InChIKeyUFCALJFFHBSDNA-UHFFFAOYSA-N
XLogP1.96
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.96
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

(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 107279407
2-bromo-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 107279406
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942
2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107279080
2-chloro-4-(2,5-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62948700
2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide
CID 107279420
2-bromo-4-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 107279188
2-bromo-4-(4-tert-butylpiperidin-1-yl)benzenecarboximidamide
CID 107279256
2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 107277380
2-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 107279347

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide (CID 107279128) is 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCOCC2C)cc1Br.
What is the InChIKey of 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The InChIKey is UFCALJFFHBSDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8-7-17-5-4-16(8)9-2-3-10(12(14)15)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide?
2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide has a molecular weight of 298.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 107279128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).