4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

C14H22BrN3O2 — CID 114903984

IUPAC4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H22BrN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyPEISKITUTCNDPD-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.53
Rot. Bonds7

About 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (PubChem CID 114903984) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
PubChem CID114903984
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
SMILESCCC(CC)N(CCO)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H22BrN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17)
InChIKeyPEISKITUTCNDPD-UHFFFAOYSA-N
XLogP2.53
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76984936
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]-5-methylbenzenecarboximidamide
CID 107929847
2-chloro-N'-hydroxy-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 76944987
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
4-bromo-2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904069
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105
4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114903971

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide (CID 114903984) is 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is CCC(CC)N(CCO)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
The InChIKey is PEISKITUTCNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-3-11(4-2)18(7-8-19)13-9-10(15)5-6-12(13)14(16)17-20/h5-6,9,11,19-20H,3-4,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide has a molecular weight of 344.25 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).