2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide

C13H19BrFN3O — CID 107536617

IUPAC2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCCCO)c(F)c1Br
InChIInChI=1S/C13H19BrFN3O/c1-18(7-3-2-4-8-19)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,19H,2-4,7-8H2,1H3,(H3,16,17)
InChIKeyKXLLUCZZCRGMDJ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.47
Rot. Bonds7

About 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide

2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide (PubChem CID 107536617) has the molecular formula C13H19BrFN3O and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
PubChem CID107536617
Molecular FormulaC13H19BrFN3O
Molecular Weight332.22 g/mol
Exact Mass331.07
IUPAC Name2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCCCO)c(F)c1Br
InChIInChI=1S/C13H19BrFN3O/c1-18(7-3-2-4-8-19)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,19H,2-4,7-8H2,1H3,(H3,16,17)
InChIKeyKXLLUCZZCRGMDJ-UHFFFAOYSA-N
XLogP2.47
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
5-[4-(aminomethyl)-3-bromo-2-fluoro-N-methylanilino]pentan-1-ol
CID 107532538
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
4-chloro-2-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200134
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107536326
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
2-bromo-3-fluoro-4-(3-hydroxypropoxy)benzenecarboximidamide
CID 107536735
2-bromo-3-fluoro-4-methylsulfanylbenzenecarboximidamide
CID 107537083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide (CID 107536617) is 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCCCCO)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The InChIKey is KXLLUCZZCRGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O/c1-18(7-3-2-4-8-19)10-6-5-9(13(16)17)11(14)12(10)15/h5-6,19H,2-4,7-8H2,1H3,(H3,16,17).
What are the key properties of 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide has a molecular weight of 332.22 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).