N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide

C9H12BrFN4O — CID 172631500

IUPACN'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide
SMILESCOc1c(F)cc(Br)cc1/C(N)=N/N(C)N
InChIInChI=1S/C9H12BrFN4O/c1-15(13)14-9(12)6-3-5(10)4-7(11)8(6)16-2/h3-4H,13H2,1-2H3,(H2,12,14)
InChIKeyIIMXEJAYJQWPEM-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.02
Rot. Bonds3

About N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide

N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide (PubChem CID 172631500) has the molecular formula C9H12BrFN4O and a molecular weight of 291.12 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide
PubChem CID172631500
Molecular FormulaC9H12BrFN4O
Molecular Weight291.12 g/mol
Exact Mass290.02
IUPAC NameN'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide
SMILESCOc1c(F)cc(Br)cc1/C(N)=N/N(C)N
InChIInChI=1S/C9H12BrFN4O/c1-15(13)14-9(12)6-3-5(10)4-7(11)8(6)16-2/h3-4H,13H2,1-2H3,(H2,12,14)
InChIKeyIIMXEJAYJQWPEM-UHFFFAOYSA-N
XLogP1.02
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
3-amino-N'-[amino(methyl)amino]-2-methoxybenzenecarboximidamide
CID 138645696
3,5-dibromo-2-methoxybenzamide
CID 28665425
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
5-bromo-1,3-dichloro-2-methoxybenzene;4-bromo-2,6-dichlorophenol;5-bromo-1,3-difluoro-2-methoxybenzene;4-bromo-2,6-difluorophenol
CID 162005787
5-bromo-3-fluoro-2-methoxybenzenesulfinic acid
CID 146411629
3,5-dibromo-2-methoxy-N,N-dimethylbenzamide
CID 50850191
5-bromo-1-ethynyl-3-fluoro-2-methoxybenzene
CID 138985551
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
CID 169430160
3,5-dibromo-2-methoxybenzoic acid
CID 643392

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide (CID 172631500) is N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide is COc1c(F)cc(Br)cc1/C(N)=N/N(C)N.
What is the InChIKey of N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide?
The InChIKey is IIMXEJAYJQWPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN4O/c1-15(13)14-9(12)6-3-5(10)4-7(11)8(6)16-2/h3-4H,13H2,1-2H3,(H2,12,14).
What are the key properties of N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide?
N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide has a molecular weight of 291.12 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-5-bromo-3-fluoro-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 172631500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).