3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide

C16H17BrN2O2 — CID 102774285

IUPAC3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide
SMILESCc1ccc(OCc2ccc(C(=O)NN)cc2Br)c(C)c1
InChIInChI=1S/C16H17BrN2O2/c1-10-3-6-15(11(2)7-10)21-9-13-5-4-12(8-14(13)17)16(20)19-18/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKeyCTGGWXVDZWRBAL-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.25
Rot. Bonds4

About 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide

3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide (PubChem CID 102774285) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide
PubChem CID102774285
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide
SMILESCc1ccc(OCc2ccc(C(=O)NN)cc2Br)c(C)c1
InChIInChI=1S/C16H17BrN2O2/c1-10-3-6-15(11(2)7-10)21-9-13-5-4-12(8-14(13)17)16(20)19-18/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKeyCTGGWXVDZWRBAL-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-4-methylphenoxy)methyl]benzohydrazide
CID 102774379
3-bromo-4-[(2-methyl-3-pyridinyl)oxymethyl]benzohydrazide
CID 102774440
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318
3-bromo-4-[(4-bromophenoxy)methyl]benzohydrazide
CID 102774300
4-[(2,4-dimethylphenoxy)methyl]-3-methylbenzamide
CID 114486236
2-[2-bromo-4-(hydrazinecarbonyl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 54793163
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500815
3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 45447581
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide (CID 102774285) is 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide is Cc1ccc(OCc2ccc(C(=O)NN)cc2Br)c(C)c1.
What is the InChIKey of 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide?
The InChIKey is CTGGWXVDZWRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10-3-6-15(11(2)7-10)21-9-13-5-4-12(8-14(13)17)16(20)19-18/h3-8H,9,18H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide?
3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide has a molecular weight of 349.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide is sourced from PubChem (CID 102774285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).