2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H19BrFN3O2 — CID 107535992

IUPAC2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(CCOCC1CC1)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H19BrFN3O2/c1-19(6-7-21-8-9-2-3-9)11-5-4-10(14(17)18-20)12(15)13(11)16/h4-5,9,20H,2-3,6-8H2,1H3,(H2,17,18)
InChIKeyNRQSGSNKCBVNCW-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.55
Rot. Bonds7

About 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107535992) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107535992
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(CCOCC1CC1)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H19BrFN3O2/c1-19(6-7-21-8-9-2-3-9)11-5-4-10(14(17)18-20)12(15)13(11)16/h4-5,9,20H,2-3,6-8H2,1H3,(H2,17,18)
InChIKeyNRQSGSNKCBVNCW-UHFFFAOYSA-N
XLogP2.55
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-[2-(cyclopropylmethoxy)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883323
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
2-[2-(cyclopropylmethoxy)ethyl-methylamino]-N'-hydroxy-6-methylpyridine-4-carboximidamide
CID 137013624
2-(1-aminoethyl)-4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-N-methylaniline
CID 82968262
2-bromo-4-(2-ethylcyclohexyl)oxy-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536138

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107535992) is 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CN(CCOCC1CC1)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is NRQSGSNKCBVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-19(6-7-21-8-9-2-3-9)11-5-4-10(14(17)18-20)12(15)13(11)16/h4-5,9,20H,2-3,6-8H2,1H3,(H2,17,18).
What are the key properties of 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 360.23 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107535992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).