2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide

C13H18BrN3O2 — CID 107279420

IUPAC2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(C)OC(CO)C2)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-8-5-17(6-10(7-18)19-8)9-2-3-11(13(15)16)12(14)4-9/h2-4,8,10,18H,5-7H2,1H3,(H3,15,16)
InChIKeyABRJBEUJBKOLGY-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.32
Rot. Bonds3

About 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide

2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide (PubChem CID 107279420) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide
PubChem CID107279420
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(C)OC(CO)C2)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-8-5-17(6-10(7-18)19-8)9-2-3-11(13(15)16)12(14)4-9/h2-4,8,10,18H,5-7H2,1H3,(H3,15,16)
InChIKeyABRJBEUJBKOLGY-UHFFFAOYSA-N
XLogP1.32
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 107279407
2-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide
CID 102933094
2-chloro-4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 55153583
2-bromo-4-(3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107279080
4-bromo-2-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 114904376
2-bromo-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 107279406
1-[2-bromo-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114068730
5-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]pyrazine-2-carboximidamide
CID 102933067
2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 107279128
4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-methylbenzenecarboximidamide
CID 114777104
2-bromo-4-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 107279188
[4-[3-(aminomethyl)phenyl]-6-methylmorpholin-2-yl]methanol
CID 102932040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide (CID 107279420) is 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(C)OC(CO)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide?
The InChIKey is ABRJBEUJBKOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8-5-17(6-10(7-18)19-8)9-2-3-11(13(15)16)12(14)4-9/h2-4,8,10,18H,5-7H2,1H3,(H3,15,16).
What are the key properties of 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide?
2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide has a molecular weight of 328.21 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 107279420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).