2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide

C13H21FN4O — CID 77017330

IUPAC2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCCN(C)c1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H21FN4O/c1-17(2)7-4-8-18(3)12-6-5-10(14)9-11(12)13(15)16-19/h5-6,9,19H,4,7-8H2,1-3H3,(H2,15,16)
InChIKeyNFRZHWYQGWXFTR-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.31
Rot. Bonds6

About 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77017330) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77017330
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCCN(C)c1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H21FN4O/c1-17(2)7-4-8-18(3)12-6-5-10(14)9-11(12)13(15)16-19/h5-6,9,19H,4,7-8H2,1-3H3,(H2,15,16)
InChIKeyNFRZHWYQGWXFTR-UHFFFAOYSA-N
XLogP1.31
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929934
1-[2-[3-(dimethylamino)propyl-methylamino]-5-fluorophenyl]ethanone
CID 63694387
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
N'-hydroxy-2-[methyl(pentyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43294939
5-fluoro-N'-hydroxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004426
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 77004251
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004495
5-fluoro-N'-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 76994245
N'-hydroxy-2-[methyl(pentyl)amino]benzenecarboximidamide
CID 43294941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77017330) is 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide is CN(C)CCCN(C)c1ccc(F)cc1C(N)=NO.
What is the InChIKey of 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is NFRZHWYQGWXFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-17(2)7-4-8-18(3)12-6-5-10(14)9-11(12)13(15)16-19/h5-6,9,19H,4,7-8H2,1-3H3,(H2,15,16).
What are the key properties of 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 268.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77017330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).