2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide

C12H18FN3O — CID 77044595

IUPAC2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
SMILESCC(C)N(CC(N)=NO)Cc1ccc(F)cc1
InChIInChI=1S/C12H18FN3O/c1-9(2)16(8-12(14)15-17)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeySRASJISMDXSEHF-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.78
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide

2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide (PubChem CID 77044595) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
PubChem CID77044595
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
SMILESCC(C)N(CC(N)=NO)Cc1ccc(F)cc1
InChIInChI=1S/C12H18FN3O/c1-9(2)16(8-12(14)15-17)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeySRASJISMDXSEHF-UHFFFAOYSA-N
XLogP1.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.78
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-(2-amino-2-hydroxyiminoethyl)-4-fluoro-N-propan-2-ylbenzamide
CID 77044558
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
3-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917283
N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide
CID 77044695
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
2-[(5-bromo-3-pyridinyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 113454292
N'-hydroxy-2-[2-phenylethyl(propan-2-yl)amino]ethanimidamide
CID 77038150
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105371839
2-[ethyl-[(4-ethylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 76929902
2-(N-ethyl-4-fluoroanilino)-N'-hydroxyethanimidamide
CID 76931380
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 26302621
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide (CID 77044595) is 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide is CC(C)N(CC(N)=NO)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
The InChIKey is SRASJISMDXSEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-9(2)16(8-12(14)15-17)7-10-3-5-11(13)6-4-10/h3-6,9,17H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide?
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide has a molecular weight of 239.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77044595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).