4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide

C12H18BrN3O3 — CID 102774570

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CN(CCO)CCO)c(Br)c1
InChIInChI=1S/C12H18BrN3O3/c13-11-7-9(12(19)15-14)1-2-10(11)8-16(3-5-17)4-6-18/h1-2,7,17-18H,3-6,8,14H2,(H,15,19)
InChIKeyHOIRMSBXHMIYOO-UHFFFAOYSA-N
MW332.20 g/mol
LogP-0.16
Rot. Bonds7

About 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide

4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide (PubChem CID 102774570) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
PubChem CID102774570
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
SMILESNNC(=O)c1ccc(CN(CCO)CCO)c(Br)c1
InChIInChI=1S/C12H18BrN3O3/c13-11-7-9(12(19)15-14)1-2-10(11)8-16(3-5-17)4-6-18/h1-2,7,17-18H,3-6,8,14H2,(H,15,19)
InChIKeyHOIRMSBXHMIYOO-UHFFFAOYSA-N
XLogP-0.16
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
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-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzohydrazide
CID 102774727
3-bromo-4-[[methyl(pentyl)amino]methyl]benzohydrazide
CID 102774523
4-fluoro-3-[[2-hydroxyethyl(propyl)amino]methyl]benzohydrazide
CID 107458527
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzohydrazide
CID 102774945
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
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
3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
CID 102774672
4-[[ethyl(2-hydroxyethyl)amino]methyl]benzohydrazide
CID 63572832
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide (CID 102774570) is 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide is NNC(=O)c1ccc(CN(CCO)CCO)c(Br)c1.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide?
The InChIKey is HOIRMSBXHMIYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c13-11-7-9(12(19)15-14)1-2-10(11)8-16(3-5-17)4-6-18/h1-2,7,17-18H,3-6,8,14H2,(H,15,19).
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide?
4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide has a molecular weight of 332.20 g/mol, XLogP of -0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide is sourced from PubChem (CID 102774570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).