4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

C13H21N3O3 — CID 114482972

IUPAC4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCC(C)(O)CO
InChIInChI=1S/C13H21N3O3/c1-9-5-10(12(14)16-19)3-4-11(9)6-15-7-13(2,18)8-17/h3-5,15,17-19H,6-8H2,1-2H3,(H2,14,16)
InChIKeyUMBCSTWWYFWVMM-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.08
Rot. Bonds6

About 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide

4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (PubChem CID 114482972) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
PubChem CID114482972
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCC(C)(O)CO
InChIInChI=1S/C13H21N3O3/c1-9-5-10(12(14)16-19)3-4-11(9)6-15-7-13(2,18)8-17/h3-5,15,17-19H,6-8H2,1-2H3,(H2,14,16)
InChIKeyUMBCSTWWYFWVMM-UHFFFAOYSA-N
XLogP-0.08
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106148684
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-[(3-ethoxypropylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482681
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
N'-hydroxy-4-[[2-(2-methoxyethoxy)ethylamino]methyl]-3-methylbenzenecarboximidamide
CID 114482862
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
4-[(2,2-dimethylpropylamino)methyl]-3-methylbenzamide
CID 114479983
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide (CID 114482972) is 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNCC(C)(O)CO.
What is the InChIKey of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
The InChIKey is UMBCSTWWYFWVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-5-10(12(14)16-19)3-4-11(9)6-15-7-13(2,18)8-17/h3-5,15,17-19H,6-8H2,1-2H3,(H2,14,16).
What are the key properties of 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide?
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide has a molecular weight of 267.33 g/mol, XLogP of -0.08, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).