5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

C14H20BrN3O2 — CID 114949754

IUPAC5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H20BrN3O2/c1-18(9-14(19)4-6-20-7-5-14)12-3-2-10(15)8-11(12)13(16)17/h2-3,8,19H,4-7,9H2,1H3,(H3,16,17)
InChIKeyVQIHEALZUGCNQB-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.71
Rot. Bonds4

About 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114949754) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
PubChem CID114949754
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H20BrN3O2/c1-18(9-14(19)4-6-20-7-5-14)12-3-2-10(15)8-11(12)13(16)17/h2-3,8,19H,4-7,9H2,1H3,(H3,16,17)
InChIKeyVQIHEALZUGCNQB-UHFFFAOYSA-N
XLogP1.71
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.71
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-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949729
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
5-bromo-2-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 114892900
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
CID 114949944
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (CID 114949754) is 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N(C)CC1(O)CCOCC1.
What is the InChIKey of 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is VQIHEALZUGCNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-18(9-14(19)4-6-20-7-5-14)12-3-2-10(15)8-11(12)13(16)17/h2-3,8,19H,4-7,9H2,1H3,(H3,16,17).
What are the key properties of 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114949754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).