N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide

C15H25N3O2 — CID 106350258

IUPACN'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)C
InChIInChI=1S/C15H25N3O2/c1-10(2)14(6-7-19)17-9-13-5-4-12(8-11(13)3)15(16)18-20/h4-5,8,10,14,17,19-20H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyCFOVIZNWKOFNCB-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.59
Rot. Bonds7

About N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide

N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide (PubChem CID 106350258) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
PubChem CID106350258
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)C
InChIInChI=1S/C15H25N3O2/c1-10(2)14(6-7-19)17-9-13-5-4-12(8-11(13)3)15(16)18-20/h4-5,8,10,14,17,19-20H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyCFOVIZNWKOFNCB-UHFFFAOYSA-N
XLogP1.59
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.59
H-Bond Donors ≤ 54
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

3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 64329345
5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide
CID 64329956
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 64332070
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 76911100
5-fluoro-N'-hydroxy-2-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 76994281
3-fluoro-N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 77027333
5-fluoro-N'-hydroxy-2-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 77027755
5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide
CID 77027943
3-fluoro-N'-hydroxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
CID 77028236
5-fluoro-N'-hydroxy-2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028666
3-fluoro-N'-hydroxy-4-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
CID 77028803
5-fluoro-N'-hydroxy-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzenecarboximidamide
CID 77028870

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide (CID 106350258) is N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)C.
What is the InChIKey of N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The InChIKey is CFOVIZNWKOFNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10(2)14(6-7-19)17-9-13-5-4-12(8-11(13)3)15(16)18-20/h4-5,8,10,14,17,19-20H,6-7,9H2,1-3H3,(H2,16,18).
What are the key properties of N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide has a molecular weight of 279.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 106350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).