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

C16H27N3O2 — CID 106350288

IUPACN'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-11-9-12(15(17)19-21)5-6-13(11)10-18-14(7-8-20)16(2,3)4/h5-6,9,14,18,20-21H,7-8,10H2,1-4H3,(H2,17,19)
InChIKeyLZILQSJZJSOMBQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.98
Rot. Bonds6

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

N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide (PubChem CID 106350288) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
PubChem CID106350288
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-11-9-12(15(17)19-21)5-6-13(11)10-18-14(7-8-20)16(2,3)4/h5-6,9,14,18,20-21H,7-8,10H2,1-4H3,(H2,17,19)
InChIKeyLZILQSJZJSOMBQ-UHFFFAOYSA-N
XLogP1.98
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.98
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

5-fluoro-N'-hydroxy-2-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 76994281
5-fluoro-N'-hydroxy-2-[(1-hydroxypropan-2-ylamino)methyl]benzenecarboximidamide
CID 77027755
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
5-fluoro-N'-hydroxy-2-[(1-hydroxybutan-2-ylamino)methyl]benzenecarboximidamide
CID 77029188
5-fluoro-N'-hydroxy-2-[(3-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77029398
3-fluoro-N'-hydroxy-4-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 77032256
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 77032702
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 77046481
5-fluoro-N'-hydroxy-2-[(4-methoxybutan-2-ylamino)methyl]benzenecarboximidamide
CID 77048607
5-fluoro-N'-hydroxy-2-[(3-hydroxybutylamino)methyl]benzenecarboximidamide
CID 77050262
5-fluoro-N'-hydroxy-2-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77055703

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide (CID 106350288) is N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNC(CCO)C(C)(C)C.
What is the InChIKey of N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The InChIKey is LZILQSJZJSOMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-9-12(15(17)19-21)5-6-13(11)10-18-14(7-8-20)16(2,3)4/h5-6,9,14,18,20-21H,7-8,10H2,1-4H3,(H2,17,19).
What are the key properties of N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide?
N'-hydroxy-4-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide has a molecular weight of 293.41 g/mol, XLogP of 1.98, 6 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-4,4-dimethylpentan-3-yl)amino]methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 106350288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).