4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide

C14H20BrN3O2 — CID 114949643

IUPAC4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCCC1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H20BrN3O2/c1-18(9-14(19)6-2-3-7-14)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,19-20H,2-3,6-7,9H2,1H3,(H2,16,17)
InChIKeyNCDNSTUPEUUFSP-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.28
Rot. Bonds4

About 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114949643) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
PubChem CID114949643
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCCC1)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C14H20BrN3O2/c1-18(9-14(19)6-2-3-7-14)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,19-20H,2-3,6-7,9H2,1H3,(H2,16,17)
InChIKeyNCDNSTUPEUUFSP-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.28
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-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949633
1-[(2-amino-5-bromo-N-methylanilino)methyl]cyclopentan-1-ol
CID 114947477
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 114904090
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide (CID 114949643) is 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide is CN(CC1(O)CCCC1)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is NCDNSTUPEUUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-18(9-14(19)6-2-3-7-14)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,19-20H,2-3,6-7,9H2,1H3,(H2,16,17).
What are the key properties of 4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 342.24 g/mol, XLogP of 2.28, 4 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-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114949643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).