3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide

C14H20BrN3O — CID 102774583

IUPAC3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC1(C)CCCN1Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C14H20BrN3O/c1-14(2)6-3-7-18(14)9-11-5-4-10(8-12(11)15)13(19)17-16/h4-5,8H,3,6-7,9,16H2,1-2H3,(H,17,19)
InChIKeyFPPMOJZRGULWRS-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.43
Rot. Bonds3

About 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide

3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide (PubChem CID 102774583) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
PubChem CID102774583
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
SMILESCC1(C)CCCN1Cc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C14H20BrN3O/c1-14(2)6-3-7-18(14)9-11-5-4-10(8-12(11)15)13(19)17-16/h4-5,8H,3,6-7,9,16H2,1-2H3,(H,17,19)
InChIKeyFPPMOJZRGULWRS-UHFFFAOYSA-N
XLogP2.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.43
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-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide
CID 55214615
4-(azepan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774488
4-(azocan-1-ylmethyl)-3-bromobenzohydrazide
CID 102774506
3-bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
CID 102774867
3-bromo-4-[(2-oxopiperidin-1-yl)methyl]benzohydrazide
CID 102774809
3-bromo-4-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzohydrazide
CID 102774826
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-bromo-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzohydrazide
CID 102774778
3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]benzohydrazide
CID 102774702
3-bromo-4-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 102774701
4-bromo-2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82979817
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide (CID 102774583) is 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide is CC1(C)CCCN1Cc1ccc(C(=O)NN)cc1Br.
What is the InChIKey of 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide?
The InChIKey is FPPMOJZRGULWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-14(2)6-3-7-18(14)9-11-5-4-10(8-12(11)15)13(19)17-16/h4-5,8H,3,6-7,9,16H2,1-2H3,(H,17,19).
What are the key properties of 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide?
3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide has a molecular weight of 326.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 102774583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).