N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide

C12H19N3O2 — CID 114482743

IUPACN'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(C)CO
InChIInChI=1S/C12H19N3O2/c1-8-5-10(12(13)15-17)3-4-11(8)6-14-9(2)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H2,13,15)
InChIKeyNJHLHOGYZCSFMO-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.56
Rot. Bonds5

About N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide

N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide (PubChem CID 114482743) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
PubChem CID114482743
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNC(C)CO
InChIInChI=1S/C12H19N3O2/c1-8-5-10(12(13)15-17)3-4-11(8)6-14-9(2)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H2,13,15)
InChIKeyNJHLHOGYZCSFMO-UHFFFAOYSA-N
XLogP0.56
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.56
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

4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
(2S)-2-[(2,4-dimethylphenyl)methylamino]propan-1-ol
CID 93083054
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 114483025

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide (CID 114482743) is N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNC(C)CO.
What is the InChIKey of N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide?
The InChIKey is NJHLHOGYZCSFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-5-10(12(13)15-17)3-4-11(8)6-14-9(2)7-16/h3-5,9,14,16-17H,6-7H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide?
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide has a molecular weight of 237.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).