N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide

C13H21N3O — CID 54934017

IUPACN'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1N(C)CC(C)C
InChIInChI=1S/C13H21N3O/c1-9(2)8-16(4)12-6-5-11(7-10(12)3)13(14)15-17/h5-7,9,17H,8H2,1-4H3,(H2,14,15)
InChIKeyUTHNXOPWAPNITM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.18
Rot. Bonds4

About N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide (PubChem CID 54934017) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
PubChem CID54934017
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1N(C)CC(C)C
InChIInChI=1S/C13H21N3O/c1-9(2)8-16(4)12-6-5-11(7-10(12)3)13(14)15-17/h5-7,9,17H,8H2,1-4H3,(H2,14,15)
InChIKeyUTHNXOPWAPNITM-UHFFFAOYSA-N
XLogP2.18
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.18
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-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
N'-hydroxy-4-[methyl(2-methylbutyl)amino]-3-nitrobenzenecarboximidamide
CID 76935374
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
3-chloro-4-[(N,2-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666909
3-methyl-4-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 61428935
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
N'-hydroxy-3-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 76979492
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
4-[1-(dimethylamino)propan-2-yl-ethylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 103189151
3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 76931137

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide (CID 54934017) is N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1N(C)CC(C)C.
What is the InChIKey of N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The InChIKey is UTHNXOPWAPNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)8-16(4)12-6-5-11(7-10(12)3)13(14)15-17/h5-7,9,17H,8H2,1-4H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide has a molecular weight of 235.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 54934017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).