N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide

C12H19N3O — CID 77028415

IUPACN'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
SMILESCc1ccccc1CNCC(C)C(N)=NO
InChIInChI=1S/C12H19N3O/c1-9-5-3-4-6-11(9)8-14-7-10(2)12(13)15-16/h3-6,10,14,16H,7-8H2,1-2H3,(H2,13,15)
InChIKeyNWIXFPZFEQOVEE-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.47
Rot. Bonds5

About N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide

N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide (PubChem CID 77028415) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
PubChem CID77028415
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide
SMILESCc1ccccc1CNCC(C)C(N)=NO
InChIInChI=1S/C12H19N3O/c1-9-5-3-4-6-11(9)8-14-7-10(2)12(13)15-16/h3-6,10,14,16H,7-8H2,1-2H3,(H2,13,15)
InChIKeyNWIXFPZFEQOVEE-UHFFFAOYSA-N
XLogP1.47
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.47
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

3-[(2-ethylphenyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77052059
3-[[2-(ethoxymethyl)phenyl]methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025752
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455
1-[(2-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17293836
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
3-[(4-fluorophenyl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025358
3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77061641
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
3-methyl-1-[(2-methylphenyl)methylamino]pentan-2-ol
CID 111118989
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-hydroxy-3-methylbenzamide
CID 76952616
2-methyl-N-[(2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63981721
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide (CID 77028415) is N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide is Cc1ccccc1CNCC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide?
The InChIKey is NWIXFPZFEQOVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-5-3-4-6-11(9)8-14-7-10(2)12(13)15-16/h3-6,10,14,16H,7-8H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide?
N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide has a molecular weight of 221.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[(2-methylphenyl)methylamino]propanimidamide is sourced from PubChem (CID 77028415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).