3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide

C13H20BrN3O3 — CID 102774672

IUPAC3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
SMILESCOCC(O)CN(C)Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C13H20BrN3O3/c1-17(7-11(18)8-20-2)6-10-4-3-9(5-12(10)14)13(19)16-15/h3-5,11,18H,6-8,15H2,1-2H3,(H,16,19)
InChIKeyGWNIAHYWGJZMJF-UHFFFAOYSA-N
MW346.23 g/mol
LogP0.49
Rot. Bonds7

About 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide

3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide (PubChem CID 102774672) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
PubChem CID102774672
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Name3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
SMILESCOCC(O)CN(C)Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C13H20BrN3O3/c1-17(7-11(18)8-20-2)6-10-4-3-9(5-12(10)14)13(19)16-15/h3-5,11,18H,6-8,15H2,1-2H3,(H,16,19)
InChIKeyGWNIAHYWGJZMJF-UHFFFAOYSA-N
XLogP0.49
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
3-bromo-4-[[methyl(pentyl)amino]methyl]benzohydrazide
CID 102774523
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
3-bromo-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzohydrazide
CID 102774650
4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
CID 102774570
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
3-bromo-4-[[methyl(oxan-4-yl)amino]methyl]benzohydrazide
CID 102774549
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 54994947

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide (CID 102774672) is 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide is COCC(O)CN(C)Cc1ccc(C(=O)NN)cc1Br.
What is the InChIKey of 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide?
The InChIKey is GWNIAHYWGJZMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-17(7-11(18)8-20-2)6-10-4-3-9(5-12(10)14)13(19)16-15/h3-5,11,18H,6-8,15H2,1-2H3,(H,16,19).
What are the key properties of 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide?
3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide has a molecular weight of 346.23 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide is sourced from PubChem (CID 102774672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).