N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide

C13H21N3O — CID 77025588

IUPACN'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
SMILESCC(C)CCNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O/c1-10(2)7-8-15-9-11-3-5-12(6-4-11)13(14)16-17/h3-6,10,15,17H,7-9H2,1-2H3,(H2,14,16)
InChIKeyUMPICZYISHFHGI-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.92
Rot. Bonds6

About N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide (PubChem CID 77025588) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
PubChem CID77025588
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
SMILESCC(C)CCNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H21N3O/c1-10(2)7-8-15-9-11-3-5-12(6-4-11)13(14)16-17/h3-6,10,15,17H,7-9H2,1-2H3,(H2,14,16)
InChIKeyUMPICZYISHFHGI-UHFFFAOYSA-N
XLogP1.92
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
CID 113495841
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222313
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
N'-hydroxy-4-[[2-(4-methylcyclohexyl)ethylamino]methyl]benzenecarboximidamide
CID 77028502
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
N'-hydroxy-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 103007308
4-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027875
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide (CID 77025588) is N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide is CC(C)CCNCc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide?
The InChIKey is UMPICZYISHFHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)7-8-15-9-11-3-5-12(6-4-11)13(14)16-17/h3-6,10,15,17H,7-9H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide has a molecular weight of 235.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77025588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).