N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide

C13H21N3O2 — CID 77114501

IUPACN'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
SMILESCCC(NC(C)c1ccc(OC)cc1)C(N)=NO
InChIInChI=1S/C13H21N3O2/c1-4-12(13(14)16-17)15-9(2)10-5-7-11(18-3)8-6-10/h5-9,12,15,17H,4H2,1-3H3,(H2,14,16)
InChIKeyCABKQRKDINEGGG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.87
Rot. Bonds6

About N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide

N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide (PubChem CID 77114501) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
PubChem CID77114501
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
SMILESCCC(NC(C)c1ccc(OC)cc1)C(N)=NO
InChIInChI=1S/C13H21N3O2/c1-4-12(13(14)16-17)15-9(2)10-5-7-11(18-3)8-6-10/h5-9,12,15,17H,4H2,1-3H3,(H2,14,16)
InChIKeyCABKQRKDINEGGG-UHFFFAOYSA-N
XLogP1.87
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114499
N'-hydroxy-2-[1-(5-methylfuran-2-yl)ethylamino]butanimidamide
CID 77031505
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
N'-hydroxy-2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethanimidamide
CID 81364426
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylpentan-2-amine
CID 81370732
4-[1-[1-(4-methoxyphenyl)propylamino]ethyl]phenol
CID 43720375
(2S)-N'-hydroxy-2-(4-methoxyphenoxy)butanimidamide
CID 123956670
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
2-[1-(2-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
CID 77031297
2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 77069907
ethane;N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 143132018
N-[1-(4-bromophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43720365

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide (CID 77114501) is N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide is CCC(NC(C)c1ccc(OC)cc1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
The InChIKey is CABKQRKDINEGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-12(13(14)16-17)15-9(2)10-5-7-11(18-3)8-6-10/h5-9,12,15,17H,4H2,1-3H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide?
N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide is sourced from PubChem (CID 77114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).