N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide

C13H21N3O — CID 81355743

IUPACN'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
SMILESCc1ccc([C@@H](C)NC(C)C/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3O/c1-9-4-6-12(7-5-9)11(3)15-10(2)8-13(14)16-17/h4-7,10-11,15,17H,8H2,1-3H3,(H2,14,16)/t10?,11-/m1/s1
InChIKeyWAEULBOKKAZCIE-RRKGBCIJSA-N
MW235.33 g/mol
LogP2.17
Rot. Bonds5

About N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide

N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide (PubChem CID 81355743) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
PubChem CID81355743
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide
SMILESCc1ccc([C@@H](C)NC(C)C/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3O/c1-9-4-6-12(7-5-9)11(3)15-10(2)8-13(14)16-17/h4-7,10-11,15,17H,8H2,1-3H3,(H2,14,16)/t10?,11-/m1/s1
InChIKeyWAEULBOKKAZCIE-RRKGBCIJSA-N
XLogP2.17
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.17
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

N'-hydroxy-3-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114499
ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81356889
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
2-N-[1-(4-methylphenyl)ethyl]propane-1,2-diamine
CID 103389165
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
3-(benzhydrylamino)-N'-hydroxybutanimidamide
CID 77028150
N-[3-[1-[(4-amino-4-hydroxyiminobutan-2-yl)amino]ethyl]phenyl]acetamide
CID 77028724
N'-hydroxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]butanimidamide
CID 106388635
N'-hydroxy-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]butanimidamide
CID 77045213
N'-hydroxy-2-[1-[[1-(4-methylphenyl)ethylamino]methyl]cyclopropyl]ethanimidamide
CID 77070820
N'-hydroxy-2-[1-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81355976
N'-hydroxy-3-(1-hydroxypropan-2-ylamino)butanimidamide
CID 77030452

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide (CID 81355743) is N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide is Cc1ccc([C@@H](C)NC(C)C/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide?
The InChIKey is WAEULBOKKAZCIE-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-4-6-12(7-5-9)11(3)15-10(2)8-13(14)16-17/h4-7,10-11,15,17H,8H2,1-3H3,(H2,14,16)/t10?,11-/m1/s1.
What are the key properties of N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide?
N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide has a molecular weight of 235.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanimidamide is sourced from PubChem (CID 81355743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).