3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C13H19F2N3O — CID 105403745

IUPAC3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2N3O/c1-9(2)18(4-3-13(16)17-19)8-10-5-11(14)7-12(15)6-10/h5-7,9,19H,3-4,8H2,1-2H3,(H2,16,17)
InChIKeyZPNBMKRVEGEBHP-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.31
Rot. Bonds6

About 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 105403745) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID105403745
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2N3O/c1-9(2)18(4-3-13(16)17-19)8-10-5-11(14)7-12(15)6-10/h5-7,9,19H,3-4,8H2,1-2H3,(H2,16,17)
InChIKeyZPNBMKRVEGEBHP-UHFFFAOYSA-N
XLogP2.31
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.31
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

3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105371839
N'-[(3,5-difluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 105402796
N'-hydroxy-3-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]propanimidamide
CID 62126180
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77044595
3-[(3-ethyl-1-methylpyrazol-5-yl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 77125248
N'-hydroxy-3-[naphthalen-1-ylmethyl(propan-2-yl)amino]propanimidamide
CID 76911368
N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
CID 54998003
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 107306583
N'-hydroxy-3-[3-phenylpropyl(propan-2-yl)amino]propanimidamide
CID 54998197
3-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917283
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 105403745) is 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is CC(C)N(CC/C(N)=N/O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is ZPNBMKRVEGEBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-9(2)18(4-3-13(16)17-19)8-10-5-11(14)7-12(15)6-10/h5-7,9,19H,3-4,8H2,1-2H3,(H2,16,17).
What are the key properties of 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 271.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 105403745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).