2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide

C12H18ClN3O — CID 77031297

IUPAC2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCCC(NC(C)c1ccccc1Cl)C(N)=NO
InChIInChI=1S/C12H18ClN3O/c1-3-11(12(14)16-17)15-8(2)9-6-4-5-7-10(9)13/h4-8,11,15,17H,3H2,1-2H3,(H2,14,16)
InChIKeyPCFSBGYTIQLXAF-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.52
Rot. Bonds5

About 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide

2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide (PubChem CID 77031297) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
PubChem CID77031297
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
SMILESCCC(NC(C)c1ccccc1Cl)C(N)=NO
InChIInChI=1S/C12H18ClN3O/c1-3-11(12(14)16-17)15-8(2)9-6-4-5-7-10(9)13/h4-8,11,15,17H,3H2,1-2H3,(H2,14,16)
InChIKeyPCFSBGYTIQLXAF-UHFFFAOYSA-N
XLogP2.52
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.52
H-Bond Donors ≤ 53
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

2-[1-(2-chlorophenyl)ethylamino]butanamide
CID 62899850
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
N'-hydroxy-2-[1-(5-methylfuran-2-yl)ethylamino]butanimidamide
CID 77031505
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypropanimidamide
CID 81378564
N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114501
2-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-1-ol
CID 79253658
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812
2-[[(1R)-1-(2-methylphenyl)ethyl]amino]butanamide
CID 81375406
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031145
N'-hydroxy-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanimidamide
CID 77027448
2-[1-(2-chlorophenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675021
5-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81378246

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide (CID 77031297) is 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide is CCC(NC(C)c1ccccc1Cl)C(N)=NO.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide?
The InChIKey is PCFSBGYTIQLXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-3-11(12(14)16-17)15-8(2)9-6-4-5-7-10(9)13/h4-8,11,15,17H,3H2,1-2H3,(H2,14,16).
What are the key properties of 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide?
2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide has a molecular weight of 255.75 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77031297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).