3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C13H19ClFN3O — CID 112652360

IUPAC3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1cccc(F)c1Cl)CC(C)/C(N)=N/O
InChIInChI=1S/C13H19ClFN3O/c1-3-18(7-9(2)13(16)17-19)8-10-5-4-6-11(15)12(10)14/h4-6,9,19H,3,7-8H2,1-2H3,(H2,16,17)
InChIKeyZCRIEVWUYLDMTF-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.68
Rot. Bonds6

About 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 112652360) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID112652360
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1cccc(F)c1Cl)CC(C)/C(N)=N/O
InChIInChI=1S/C13H19ClFN3O/c1-3-18(7-9(2)13(16)17-19)8-10-5-4-6-11(15)12(10)14/h4-6,9,19H,3,7-8H2,1-2H3,(H2,16,17)
InChIKeyZCRIEVWUYLDMTF-UHFFFAOYSA-N
XLogP2.68
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-chloro-N-ethyl-3-fluorobenzamide
CID 81462148
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
CID 76910656
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
CID 112550244
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910333
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265
3-[[ethyl(2-methylbutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117213
3-[ethyl-[(1-methylindazol-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77124987
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76919064
1-(2-chloro-3-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 112653492
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 77056008

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 112652360) is 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(Cc1cccc(F)c1Cl)CC(C)/C(N)=N/O.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is ZCRIEVWUYLDMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-3-18(7-9(2)13(16)17-19)8-10-5-4-6-11(15)12(10)14/h4-6,9,19H,3,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 287.77 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 112652360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).