2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H17BrFN3O2 — CID 107536019

IUPAC2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CCCO)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-2-17(6-3-7-18)9-5-4-8(12(15)16-19)10(13)11(9)14/h4-5,18-19H,2-3,6-7H2,1H3,(H2,15,16)
InChIKeyOOKLICKELDTFDZ-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.89
Rot. Bonds6

About 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107536019) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107536019
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Name2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CCCO)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-2-17(6-3-7-18)9-5-4-8(12(15)16-19)10(13)11(9)14/h4-5,18-19H,2-3,6-7H2,1H3,(H2,15,16)
InChIKeyOOKLICKELDTFDZ-UHFFFAOYSA-N
XLogP1.89
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.89
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

3-[4-(aminomethyl)-3-bromo-N-ethyl-2-fluoroanilino]propan-1-ol
CID 107532489
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123
2-[butyl(ethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929726
4-[ethyl(2-hydroxyethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879747
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107536019) is 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCN(CCCO)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is OOKLICKELDTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-2-17(6-3-7-18)9-5-4-8(12(15)16-19)10(13)11(9)14/h4-5,18-19H,2-3,6-7H2,1H3,(H2,15,16).
What are the key properties of 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 334.19 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107536019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).