3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide

C13H17ClFN3O — CID 54997772

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(Cc1ccc(F)cc1Cl)C1CC1)=N/O
InChIInChI=1S/C13H17ClFN3O/c14-12-7-10(15)2-1-9(12)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17)
InChIKeyMBBVZGVYDIMZIJ-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.58
Rot. Bonds6

About 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide

3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide (PubChem CID 54997772) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
PubChem CID54997772
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(Cc1ccc(F)cc1Cl)C1CC1)=N/O
InChIInChI=1S/C13H17ClFN3O/c14-12-7-10(15)2-1-9(12)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17)
InChIKeyMBBVZGVYDIMZIJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.58
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-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
CID 76936916
N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
CID 63387646
2-[(2-chloro-4-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 60694126
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782
2-[cyclopentyl-[(4-fluoro-2-methylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 114346073
3-chloro-4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666807
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987512
3-chloro-4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666899

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide (CID 54997772) is 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide is N/C(CCN(Cc1ccc(F)cc1Cl)C1CC1)=N/O.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide?
The InChIKey is MBBVZGVYDIMZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-12-7-10(15)2-1-9(12)8-18(11-3-4-11)6-5-13(16)17-19/h1-2,7,11,19H,3-6,8H2,(H2,16,17).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide?
3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide has a molecular weight of 285.75 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).