2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C14H22BrFN4O — CID 107535921

IUPAC2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCN(CCN(C)C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H22BrFN4O/c1-4-7-20(9-8-19(2)3)11-6-5-10(14(17)18-21)12(15)13(11)16/h5-6,21H,4,7-9H2,1-3H3,(H2,17,18)
InChIKeyLURFBOCCEHVTRW-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.46
Rot. Bonds7

About 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107535921) has the molecular formula C14H22BrFN4O and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107535921
Molecular FormulaC14H22BrFN4O
Molecular Weight361.26 g/mol
Exact Mass360.10
IUPAC Name2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCN(CCN(C)C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H22BrFN4O/c1-4-7-20(9-8-19(2)3)11-6-5-10(14(17)18-21)12(15)13(11)16/h5-6,21H,4,7-9H2,1-3H3,(H2,17,18)
InChIKeyLURFBOCCEHVTRW-UHFFFAOYSA-N
XLogP2.46
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.46
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-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
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-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-[2-(dimethylamino)ethyl-propylamino]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107109308
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
CID 107536608
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107535921) is 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCCN(CCN(C)C)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LURFBOCCEHVTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN4O/c1-4-7-20(9-8-19(2)3)11-6-5-10(14(17)18-21)12(15)13(11)16/h5-6,21H,4,7-9H2,1-3H3,(H2,17,18).
What are the key properties of 2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 361.26 g/mol, XLogP of 2.46, 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-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107535921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).