2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide

C12H17ClFN3O — CID 107881670

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
SMILESCCCN(C/C(N)=N/O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFN3O/c1-2-5-17(8-12(15)16-18)7-9-3-4-10(13)11(14)6-9/h3-4,6,18H,2,5,7-8H2,1H3,(H2,15,16)
InChIKeyJCRADYACKGWHCH-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.44
Rot. Bonds6

About 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide

2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide (PubChem CID 107881670) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
PubChem CID107881670
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide
SMILESCCCN(C/C(N)=N/O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H17ClFN3O/c1-2-5-17(8-12(15)16-18)7-9-3-4-10(13)11(14)6-9/h3-4,6,18H,2,5,7-8H2,1H3,(H2,15,16)
InChIKeyJCRADYACKGWHCH-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.44
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'-hydroxy-2-[(3-methylphenyl)methyl-propylamino]ethanimidamide
CID 76927653
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 103038141
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-N-ethylethanamine
CID 107887497
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-chloro-3-fluoro-N-methylbenzamide
CID 107992430
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
2-[ethyl-[(4-ethylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 76929902
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
4-[[(3,4-difluorophenyl)methyl-propylamino]methyl]aniline
CID 82917982
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide (CID 107881670) is 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide is CCCN(C/C(N)=N/O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
The InChIKey is JCRADYACKGWHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-2-5-17(8-12(15)16-18)7-9-3-4-10(13)11(14)6-9/h3-4,6,18H,2,5,7-8H2,1H3,(H2,15,16).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide?
2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide has a molecular weight of 273.74 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-propylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 107881670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).