N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide

C17H21N3O — CID 77029366

IUPACN'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
SMILESCC(C)c1cccc(NCc2ccc(C(N)=NO)cc2)c1
InChIInChI=1S/C17H21N3O/c1-12(2)15-4-3-5-16(10-15)19-11-13-6-8-14(9-7-13)17(18)20-21/h3-10,12,19,21H,11H2,1-2H3,(H2,18,20)
InChIKeyQLOLJRFJJRUQBK-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.52
Rot. Bonds5

About N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide (PubChem CID 77029366) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
PubChem CID77029366
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
SMILESCC(C)c1cccc(NCc2ccc(C(N)=NO)cc2)c1
InChIInChI=1S/C17H21N3O/c1-12(2)15-4-3-5-16(10-15)19-11-13-6-8-14(9-7-13)17(18)20-21/h3-10,12,19,21H,11H2,1-2H3,(H2,18,20)
InChIKeyQLOLJRFJJRUQBK-UHFFFAOYSA-N
XLogP3.52
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.52
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

4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N'-hydroxy-2,2-dimethyl-4-(3-propan-2-ylanilino)butanimidamide
CID 77061838
N-[(4-ethoxyphenyl)methyl]-3-propan-2-ylaniline
CID 28545977
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
CID 77030088
N'-hydroxy-3-[[3-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031597
N-[(4-methoxy-3-methylphenyl)methyl]-3-propan-2-ylaniline
CID 43769003
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
4-[(3-methylanilino)methyl]benzamide
CID 28564307
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
2-(3-propan-2-ylanilino)ethanol
CID 28973580

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide (CID 77029366) is N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide is CC(C)c1cccc(NCc2ccc(C(N)=NO)cc2)c1.
What is the InChIKey of N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide?
The InChIKey is QLOLJRFJJRUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12(2)15-4-3-5-16(10-15)19-11-13-6-8-14(9-7-13)17(18)20-21/h3-10,12,19,21H,11H2,1-2H3,(H2,18,20).
What are the key properties of N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77029366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).