2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

C13H18BrN3O2 — CID 107278802

IUPAC2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESCC(O)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2)C1
InChIInChI=1S/C13H18BrN3O2/c1-8(18)9-4-5-17(7-9)10-2-3-11(12(14)6-10)13(15)16-19/h2-3,6,8-9,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyFQKDTCGDKPIOOJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.75
Rot. Bonds3

About 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide

2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 107278802) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID107278802
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESCC(O)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2)C1
InChIInChI=1S/C13H18BrN3O2/c1-8(18)9-4-5-17(7-9)10-2-3-11(12(14)6-10)13(15)16-19/h2-3,6,8-9,18-19H,4-5,7H2,1H3,(H2,15,16)
InChIKeyFQKDTCGDKPIOOJ-UHFFFAOYSA-N
XLogP1.75
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.75
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

2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
2-chloro-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625693
2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107278827
2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278801
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278745
2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625550
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 81273838
N'-hydroxy-4-[4-(1-hydroxyethyl)piperidin-1-yl]pyridine-2-carboximidamide
CID 136762079
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboximidamide
CID 115965345

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 107278802) is 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is CC(O)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2)C1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is FQKDTCGDKPIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8(18)9-4-5-17(7-9)10-2-3-11(12(14)6-10)13(15)16-19/h2-3,6,8-9,18-19H,4-5,7H2,1H3,(H2,15,16).
What are the key properties of 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide?
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 328.21 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107278802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).