3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide

C14H22BrN3O — CID 102774520

IUPAC3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
SMILESCCCN(Cc1ccc(C(=O)NN)cc1Br)C(C)C
InChIInChI=1S/C14H22BrN3O/c1-4-7-18(10(2)3)9-12-6-5-11(8-13(12)15)14(19)17-16/h5-6,8,10H,4,7,9,16H2,1-3H3,(H,17,19)
InChIKeyXRYDXSFUQCZGDO-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.67
Rot. Bonds6

About 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide

3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide (PubChem CID 102774520) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
PubChem CID102774520
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
SMILESCCCN(Cc1ccc(C(=O)NN)cc1Br)C(C)C
InChIInChI=1S/C14H22BrN3O/c1-4-7-18(10(2)3)9-12-6-5-11(8-13(12)15)14(19)17-16/h5-6,8,10H,4,7,9,16H2,1-3H3,(H,17,19)
InChIKeyXRYDXSFUQCZGDO-UHFFFAOYSA-N
XLogP2.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.67
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-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 63573274
3-bromo-4-[[methyl(pentyl)amino]methyl]benzohydrazide
CID 102774523
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
4-[[bis(2-hydroxyethyl)amino]methyl]-3-bromobenzohydrazide
CID 102774570
2-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 55212652
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
3-bromo-4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]benzohydrazide
CID 102774727
methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
CID 102774672

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide?
The IUPAC name of 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide (CID 102774520) is 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide is CCCN(Cc1ccc(C(=O)NN)cc1Br)C(C)C.
What is the InChIKey of 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide?
The InChIKey is XRYDXSFUQCZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-7-18(10(2)3)9-12-6-5-11(8-13(12)15)14(19)17-16/h5-6,8,10H,4,7,9,16H2,1-3H3,(H,17,19).
What are the key properties of 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide?
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide has a molecular weight of 328.25 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide is sourced from PubChem (CID 102774520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).